10-[3-(propan-2-yl)-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: 825456
• 分子式: C21H22N4O2
• 平均质量: 362.42498
• 单一同位素质量: 362.17427596
• SMILES: c1(c(=O)c2c3n(c1)CCc3ccc2)C(=O)N1Cc2c(n[nH]c2CC1)C(C)C
• Canonical SMILES: O=C(c1cn2CCc3c2c(c1=O)ccc3)N1CCc2c(C1)c(n[nH]2)C(C)C
• InChI: InChI=1S/C21H22N4O2/c1-12(2)18-15-10-25(9-7-17(15)22-23-18)21(27)16-11-24-8-6-13-4-3-5-14(19(13)24)20(16)26/h3-5,11-12H,6-10H2,1-2H3,(H,22,23)
• InChIKey: QKWLUNQJIBVWEO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 10-[3-(propan-2-yl)-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-isopropyl-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-isopropyl-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: 14.406942
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.1876545
• LogD (pH = 7.4): 2.188135
• Log P: 2.188141
• 摩尔折射率: 105.6434 cm^3
• 极化性: 38.63812 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: 0.62
• LOG S: -2.38
• 极化表面积: 70.99 Å^2
• 可自由旋转的化学键: 2