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

• ChemBase编号: 578743
• 分子式: C19H23N3O3S
• 平均质量: 373.46922
• 单一同位素质量: 373.14601261
• SMILES: c12c(nn(c1CCN(C(=O)c1c(c(sc1)C)CC)C2)CC1CC1)C(=O)O
• Canonical SMILES: CCc1c(C)scc1C(=O)N1CCc2c(C1)c(nn2CC1CC1)C(=O)O
• InChI: InChI=1S/C19H23N3O3S/c1-3-13-11(2)26-10-15(13)18(23)21-7-6-16-14(9-21)17(19(24)25)20-22(16)8-12-4-5-12/h10,12H,3-9H2,1-2H3,(H,24,25)
• InChIKey: DTDOCVDCESZDSS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.1321938
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.0218153
• LogD (pH = 7.4): -0.09365261
• Log P: 3.3630629
• 摩尔折射率: 112.3738 cm^3
• 极化性: 37.350056 Å^3
• 极化表面积: 75.43 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: 4
• 质子供体: 1
• Log P: 2.22
• LOG S: -3.82
• 极化表面积: 75.43 Å^2
• 可自由旋转的化学键: 5