1-methyl-5-(5-methyl-1-propyl-1H-pyrazole-4-carbonyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylic acid

• ChemBase编号: 737367
• 分子式: C16H21N5O3
• 平均质量: 331.36964
• 单一同位素质量: 331.16443956
• SMILES: c12c(nn(c1CCN(C(=O)c1c(n(nc1)CCC)C)C2)C)C(=O)O
• Canonical SMILES: CCCn1ncc(c1C)C(=O)N1CCc2c(C1)c(nn2C)C(=O)O
• InChI: InChI=1S/C16H21N5O3/c1-4-6-21-10(2)11(8-17-21)15(22)20-7-5-13-12(9-20)14(16(23)24)18-19(13)3/h8H,4-7,9H2,1-3H3,(H,23,24)
• InChIKey: FAXLRJDMSYYEDA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-5-(5-methyl-1-propyl-1H-pyrazole-4-carbonyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylic acid
• IUPAC传统名: 1-methyl-5-(5-methyl-1-propylpyrazole-4-carbonyl)-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylic acid
• 别名: 1-methyl-5-[(5-methyl-1-propyl-1H-pyrazol-4-yl)carbonyl]-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.1427186
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.6359776
• LogD (pH = 7.4): -2.7517104
• Log P: 0.5526588
• 摩尔折射率: 111.9532 cm^3
• 极化性: 32.57728 Å^3
• 极化表面积: 93.25 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: -0.36
• LOG S: -2.62
• 极化表面积: 93.25 Å^2
• 可自由旋转的化学键: 4