7-methyl-3-{2H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-ylmethyl}-1,2-dihydroquinolin-2-one

• ChemBase编号: 738428
• 分子式: C17H18N4O
• 平均质量: 294.35102
• 单一同位素质量: 294.14806122
• SMILES: c1(c(=O)[nH]c2c(c1)ccc(c2)C)CN1Cc2c(n[nH]c2)CC1
• Canonical SMILES: Cc1ccc2c(c1)[nH]c(=O)c(c2)CN1CCc2c(C1)c[nH]n2
• InChI: InChI=1S/C17H18N4O/c1-11-2-3-12-7-13(17(22)19-16(12)6-11)9-21-5-4-15-14(10-21)8-18-20-15/h2-3,6-8H,4-5,9-10H2,1H3,(H,18,20)(H,19,22)
• InChIKey: AWNHMWXDLJZJIL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-methyl-3-{2H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-ylmethyl}-1,2-dihydroquinolin-2-one
• IUPAC传统名: 7-methyl-3-{2H,4H,6H,7H-pyrazolo[4,3-c]pyridin-5-ylmethyl}-1H-quinolin-2-one
• 别名: 7-methyl-3-(2,4,6,7-tetrahydro-5H-pyrazolo[4,3-c]pyridin-5-ylmethyl)quinolin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 13.534237
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.027739467
• LogD (pH = 7.4): 1.6370999
• Log P: 2.0324585
• 摩尔折射率: 89.2108 cm^3
• 极化性: 32.395782 Å^3
• 极化表面积: 61.02 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: 2
• Log P: 2.12
• LOG S: -3.16
• 极化表面积: 64.78 Å^2
• 可自由旋转的化学键: 2