1-(cyclopropylmethyl)-5-(2-oxo-2,3-dihydro-1H-1,3-benzodiazole-5-carbonyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylic acid

• ChemBase编号: 749005
• 分子式: C19H19N5O4
• 平均质量: 381.38526
• 单一同位素质量: 381.14370411
• SMILES: c12c(nn(c1CCN(C2)C(=O)c1cc2[nH]c(=O)[nH]c2cc1)CC1CC1)C(=O)O
• Canonical SMILES: O=C(c1ccc2c(c1)[nH]c(=O)[nH]2)N1CCc2c(C1)c(nn2CC1CC1)C(=O)O
• InChI: InChI=1S/C19H19N5O4/c25-17(11-3-4-13-14(7-11)21-19(28)20-13)23-6-5-15-12(9-23)16(18(26)27)22-24(15)8-10-1-2-10/h3-4,7,10H,1-2,5-6,8-9H2,(H,26,27)(H2,20,21,28)
• InChIKey: DJNBBIJQOPEYPZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(cyclopropylmethyl)-5-(2-oxo-2,3-dihydro-1H-1,3-benzodiazole-5-carbonyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylic acid
• IUPAC传统名: 1-(cyclopropylmethyl)-5-(2-oxo-1,3-dihydro-1,3-benzodiazole-5-carbonyl)-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylic acid
• 别名: 1-(cyclopropylmethyl)-5-[(2-oxo-2,3-dihydro-1H-benzimidazol-5-yl)carbonyl]-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.132193
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -1.1903139
• LogD (pH = 7.4): -2.3057852
• Log P: 1.1509336
• 摩尔折射率: 114.5063 cm^3
• 极化性: 36.808502 Å^3
• 极化表面积: 116.56 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: -0.25
• LOG S: -3.08
• 极化表面积: 124.08 Å^2
• 可自由旋转的化学键: 4