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

• ChemBase编号: 681546
• 分子式: C19H23N3O4S
• 平均质量: 389.46862
• 单一同位素质量: 389.14092723
• SMILES: c12c(nn(c1CCN(S(=O)(=O)c1ccc(cc1)CC)C2)CC1CC1)C(=O)O
• Canonical SMILES: CCc1ccc(cc1)S(=O)(=O)N1CCc2c(C1)c(nn2CC1CC1)C(=O)O
• InChI: InChI=1S/C19H23N3O4S/c1-2-13-5-7-15(8-6-13)27(25,26)21-10-9-17-16(12-21)18(19(23)24)20-22(17)11-14-3-4-14/h5-8,14H,2-4,9-12H2,1H3,(H,23,24)
• InChIKey: VYPLPPUPUOHLIR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.131409
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.35019416
• LogD (pH = 7.4): -0.76468223
• Log P: 2.6921506
• 摩尔折射率: 113.2912 cm^3
• 极化性: 39.354046 Å^3
• 极化表面积: 92.5 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.65
• LOG S: -4.3
• 极化表面积: 92.5 Å^2
• 可自由旋转的化学键: 5