1-(cyclopropylmethyl)-5-[(1,2-dimethyl-1H-imidazol-4-yl)sulfonyl]-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylic acid

• ChemBase编号: 433617
• 分子式: C16H21N5O4S
• 平均质量: 379.43404
• 单一同位素质量: 379.13142518
• SMILES: c1(S(=O)(=O)N2Cc3c(nn(c3CC2)CC2CC2)C(=O)O)nc(n(c1)C)C
• Canonical SMILES: OC(=O)c1nn(c2c1CN(CC2)S(=O)(=O)c1cn(c(n1)C)C)CC1CC1
• InChI: InChI=1S/C16H21N5O4S/c1-10-17-14(9-19(10)2)26(24,25)20-6-5-13-12(8-20)15(16(22)23)18-21(13)7-11-3-4-11/h9,11H,3-8H2,1-2H3,(H,22,23)
• InChIKey: YWOPZOGMOPWETQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(cyclopropylmethyl)-5-[(1,2-dimethyl-1H-imidazol-4-yl)sulfonyl]-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylic acid
• IUPAC传统名: 1-(cyclopropylmethyl)-5-(1,2-dimethylimidazol-4-ylsulfonyl)-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylic acid
• 别名: 1-(cyclopropylmethyl)-5-[(1,2-dimethyl-1H-imidazol-4-yl)sulfonyl]-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 2.9348345
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.7773288
• LogD (pH = 7.4): -2.8981712
• Log P: -0.17351252
• 摩尔折射率: 106.2547 cm^3
• 极化性: 36.21046 Å^3
• 极化表面积: 110.32 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: 6
• 质子供体: 1
• Log P: -0.69
• LOG S: -2.69
• 极化表面积: 110.32 Å^2
• 可自由旋转的化学键: 4