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

• ChemBase编号: 459121
• 分子式: C20H21N5O3
• 平均质量: 379.41244
• 单一同位素质量: 379.16443956
• SMILES: c12c(nn(c1CCN(C(=O)c1c3nc([nH]c3ccc1)C)C2)CC1CC1)C(=O)O
• Canonical SMILES: OC(=O)c1nn(c2c1CN(CC2)C(=O)c1cccc2c1nc([nH]2)C)CC1CC1
• InChI: InChI=1S/C20H21N5O3/c1-11-21-15-4-2-3-13(17(15)22-11)19(26)24-8-7-16-14(10-24)18(20(27)28)23-25(16)9-12-5-6-12/h2-4,12H,5-10H2,1H3,(H,21,22)(H,27,28)
• InChIKey: QWLBSPDKEAUKHP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(cyclopropylmethyl)-5-(2-methyl-1H-1,3-benzodiazole-4-carbonyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylic acid
• IUPAC传统名: 1-(cyclopropylmethyl)-5-(2-methyl-1H-1,3-benzodiazole-4-carbonyl)-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylic acid
• 别名: 1-(cyclopropylmethyl)-5-[(2-methyl-1H-benzimidazol-4-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: 3.1290612
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.56810844
• LogD (pH = 7.4): -1.9042157
• Log P: -0.15708303
• 摩尔折射率: 113.9207 cm^3
• 极化性: 39.356194 Å^3
• 极化表面积: 104.11 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: 2
• Log P: 0.0
• LOG S: -3.28
• 极化表面积: 104.11 Å^2
• 可自由旋转的化学键: 4