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-methyl-1H-pyrazole-4-carboxamide

• ChemBase ID: 770506
• Molecular Formular: C23H25N5O3
• Molecular Mass: 419.4763
• Monoisotopic Mass: 419.19573969
• SMILES: n1(c2nc3c4c(CCCc3cn2)cccc4)c(c(cn1)C(=O)NCC1OCCOC1)C
• Canonical SMILES: O=C(c1cnn(c1C)c1ncc2c(n1)c1ccccc1CCC2)NCC1COCCO1
• InChI: InChI=1S/C23H25N5O3/c1-15-20(22(29)24-12-18-14-30-9-10-31-18)13-26-28(15)23-25-11-17-7-4-6-16-5-2-3-8-19(16)21(17)27-23/h2-3,5,8,11,13,18H,4,6-7,9-10,12,14H2,1H3,(H,24,29)
• InChIKey: WOYZEKIBFZBGCW-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-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-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-methyl-1H-pyrazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.554177
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 2.923261
• LogD (pH = 7.4): 2.9232695
• Log P: 2.92327
• Molar Refractivity: 117.5884 cm^3
• Polarizability: 45.011147 Å^3
• Polar Surface Area: 91.16 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 2.33
• LOG S: -5.37
• Polar Surface Area: 91.16 Å^2
• Rotatable Bonds: 4