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

• ChemBase ID: 623661
• Molecular Formular: C23H22N6O3
• Molecular Mass: 430.45918
• Monoisotopic Mass: 430.17533859
• SMILES: n1(c(c(cn1)C(=O)NCc1nocc1)COC)c1nc2c3c(CCCc2cn1)cccc3
• Canonical SMILES: COCc1c(cnn1c1ncc2c(n1)c1ccccc1CCC2)C(=O)NCc1ccon1
• InChI: InChI=1S/C23H22N6O3/c1-31-14-20-19(22(30)24-12-17-9-10-32-28-17)13-26-29(20)23-25-11-16-7-4-6-15-5-2-3-8-18(15)21(16)27-23/h2-3,5,8-11,13H,4,6-7,12,14H2,1H3,(H,24,30)
• InChIKey: HAQBGBRJLQTCLH-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}-5-(methoxymethyl)-N-(1,2-oxazol-3-ylmethyl)-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}-5-(methoxymethyl)-N-(1,2-oxazol-3-ylmethyl)pyrazole-4-carboxamide
• Synonyms: 1-(6,7-dihydro-5H-benzo[6,7]cyclohepta[1,2-d]pyrimidin-2-yl)-N-(3-isoxazolylmethyl)-5-(methoxymethyl)-1H-pyrazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.762441
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 2.895684
• LogD (pH = 7.4): 2.8956842
• Log P: 2.895686
• Molar Refractivity: 119.6275 cm^3
• Polarizability: 45.178837 Å^3
• Polar Surface Area: 107.96 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 8
• H Donor: 1
• Log P: 2.07
• LOG S: -5.39
• Polar Surface Area: 107.96 Å^2
• Rotatable Bonds: 5