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

• ChemBase编号: 600813
• 分子式: C16H19N5O3
• 平均质量: 329.35376
• 单一同位素质量: 329.14878949
• SMILES: c12c(nn(c1CCN(C(=O)c1c(nc[nH]1)C)C2)CC1CC1)C(=O)O
• Canonical SMILES: OC(=O)c1nn(c2c1CN(CC2)C(=O)c1[nH]cnc1C)CC1CC1
• InChI: InChI=1S/C16H19N5O3/c1-9-13(18-8-17-9)15(22)20-5-4-12-11(7-20)14(16(23)24)19-21(12)6-10-2-3-10/h8,10H,2-7H2,1H3,(H,17,18)(H,23,24)
• InChIKey: UWKSYMKNSIKUAS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(cyclopropylmethyl)-5-(4-methyl-1H-imidazole-5-carbonyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylic acid
• IUPAC传统名: 1-(cyclopropylmethyl)-5-(5-methyl-3H-imidazole-4-carbonyl)-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylic acid
• 别名: 1-(cyclopropylmethyl)-5-[(4-methyl-1H-imidazol-5-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: 3.1274977
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.8319945
• LogD (pH = 7.4): -3.3062034
• Log P: -1.3046111
• 摩尔折射率: 97.9933 cm^3
• 极化性: 31.952682 Å^3
• 极化表面积: 104.11 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: 2
• Log P: -0.33
• LOG S: -2.63
• 极化表面积: 104.11 Å^2
• 可自由旋转的化学键: 4