1-(cyclopropylmethyl)-5-(ethanesulfonyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylic acid

• ChemBase编号: 413744
• 分子式: C13H19N3O4S
• 平均质量: 313.37266
• 单一同位素质量: 313.1096271
• SMILES: c12c(nn(c1CCN(S(=O)(=O)CC)C2)CC1CC1)C(=O)O
• Canonical SMILES: CCS(=O)(=O)N1CCc2c(C1)c(nn2CC1CC1)C(=O)O
• InChI: InChI=1S/C13H19N3O4S/c1-2-21(19,20)15-6-5-11-10(8-15)12(13(17)18)14-16(11)7-9-3-4-9/h9H,2-8H2,1H3,(H,17,18)
• InChIKey: BNJKPBFIPANODH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(cyclopropylmethyl)-5-(ethanesulfonyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylic acid
• IUPAC传统名: 1-(cyclopropylmethyl)-5-(ethanesulfonyl)-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylic acid
• 别名: 1-(cyclopropylmethyl)-5-(ethylsulfonyl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.131419
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.2133157
• LogD (pH = 7.4): -3.3281996
• Log P: 0.12863164
• 摩尔折射率: 88.3724 cm^3
• 极化性: 29.959131 Å^3
• 极化表面积: 92.5 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: 1
• Log P: 0.57
• LOG S: -1.97
• 极化表面积: 92.5 Å^2
• 可自由旋转的化学键: 4