1-{3,5-diazatricyclo[9.4.0.02,7]pentadeca-1(11),2(7),3,5,12,14-hexaen-4-yl}-N-(1,4-dioxan-2-ylmethyl)-5-(methoxymethyl)-N-methyl-1H-pyrazole-4-carboxamide

• ChemBase ID: 607490
• Molecular Formular: C25H29N5O4
• Molecular Mass: 463.52886
• Monoisotopic Mass: 463.22195443
• SMILES: c1(c(n(c2nc3c4c(CCCc3cn2)cccc4)nc1)COC)C(=O)N(CC1OCCOC1)C
• Canonical SMILES: COCc1c(cnn1c1ncc2c(n1)c1ccccc1CCC2)C(=O)N(CC1COCCO1)C
• InChI: InChI=1S/C25H29N5O4/c1-29(14-19-15-33-10-11-34-19)24(31)21-13-27-30(22(21)16-32-2)25-26-12-18-8-5-7-17-6-3-4-9-20(17)23(18)28-25/h3-4,6,9,12-13,19H,5,7-8,10-11,14-16H2,1-2H3
• InChIKey: WCTYWQIMCSLAGG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{3,5-diazatricyclo[9.4.0.0^2,^7]pentadeca-1(11),2(7),3,5,12,14-hexaen-4-yl}-N-(1,4-dioxan-2-ylmethyl)-5-(methoxymethyl)-N-methyl-1H-pyrazole-4-carboxamide
• IUPAC Traditional name: 1-{3,5-diazatricyclo[9.4.0.0^2,^7]pentadeca-1(11),2(7),3,5,12,14-hexaen-4-yl}-N-(1,4-dioxan-2-ylmethyl)-5-(methoxymethyl)-N-methylpyrazole-4-carboxamide
• Synonyms: 1-(6,7-dihydro-5H-benzo[6,7]cyclohepta[1,2-d]pyrimidin-2-yl)-N-(1,4-dioxan-2-ylmethyl)-5-(methoxymethyl)-N-methyl-1H-pyrazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 7
• H Donor: 0
• LogD (pH = 5.5): 2.743161
• LogD (pH = 7.4): 2.7431626
• Log P: 2.7431626
• Molar Refractivity: 128.78 cm^3
• Polarizability: 49.465736 Å^3
• Polar Surface Area: 91.6 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 8
• H Donor: 0
• Log P: 1.96
• LOG S: -3.7
• Polar Surface Area: 91.6 Å^2
• Rotatable Bonds: 5