1-methyl-5-[3-(4-methylphenyl)propanoyl]-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylic acid

• ChemBase编号: 761801
• 分子式: C18H21N3O3
• 平均质量: 327.37764
• 单一同位素质量: 327.15829155
• SMILES: c12c(nn(c1CCN(C2)C(=O)CCc1ccc(cc1)C)C)C(=O)O
• Canonical SMILES: Cc1ccc(cc1)CCC(=O)N1CCc2c(C1)c(nn2C)C(=O)O
• InChI: InChI=1S/C18H21N3O3/c1-12-3-5-13(6-4-12)7-8-16(22)21-10-9-15-14(11-21)17(18(23)24)19-20(15)2/h3-6H,7-11H2,1-2H3,(H,23,24)
• InChIKey: NJERHAUAKOOTCD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.1326385
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.2045245
• LogD (pH = 7.4): -1.3203051
• Log P: 2.1363482
• 摩尔折射率: 102.3211 cm^3
• 极化性: 34.13944 Å^3
• 极化表面积: 75.43 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: 4
• 质子供体: 1
• Log P: 1.72
• LOG S: -3.06
• 极化表面积: 75.43 Å^2
• 可自由旋转的化学键: 4