10-{3-cyclobutyl-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl}-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7,10-tetraen-9-one

• ChemBase编号: 565498
• 分子式: C22H22N4O2
• 平均质量: 374.43568
• 单一同位素质量: 374.17427596
• SMILES: c1(c(=O)c2c3n(c1)CCc3ccc2)C(=O)N1Cc2c(n[nH]c2CC1)C1CCC1
• Canonical SMILES: O=C(c1cn2CCc3c2c(c1=O)ccc3)N1CCc2c(C1)c(n[nH]2)C1CCC1
• InChI: InChI=1S/C22H22N4O2/c27-21-15-6-2-5-14-7-9-25(20(14)15)12-17(21)22(28)26-10-8-18-16(11-26)19(24-23-18)13-3-1-4-13/h2,5-6,12-13H,1,3-4,7-11H2,(H,23,24)
• InChIKey: WXHBRUXMNLHRMB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 10-{3-cyclobutyl-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl}-1-azatricyclo[6.3.1.0^4,^1^2]dodeca-4(12),5,7,10-tetraen-9-one
• IUPAC传统名: 10-{3-cyclobutyl-1H,4H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl}-1-azatricyclo[6.3.1.0^4,^1^2]dodeca-4(12),5,7,10-tetraen-9-one
• 别名: 5-[(3-cyclobutyl-1,4,6,7-tetrahydro-5H-pyrazolo[4,3-c]pyridin-5-yl)carbonyl]-1,2-dihydro-6H-pyrrolo[3,2,1-ij]quinolin-6-one

理论计算性质

JChem

• Acid pKa: 14.372432
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.1685522
• LogD (pH = 7.4): 2.1689782
• Log P: 2.1689837
• 摩尔折射率: 108.4422 cm^3
• 极化性: 39.752583 Å^3
• 极化表面积: 69.3 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 0.7
• LOG S: -2.53
• 极化表面积: 70.99 Å^2
• 可自由旋转的化学键: 2