5-[3-(2-ethyl-1H-imidazol-1-yl)propanoyl]-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-6-carboxylic acid

• ChemBase编号: 425813
• 分子式: C15H19N5O3
• 平均质量: 317.34306
• 单一同位素质量: 317.14878949
• SMILES: N1(C(Cc2c(C1)nc[nH]2)C(=O)O)C(=O)CCn1c(ncc1)CC
• Canonical SMILES: CCc1nccn1CCC(=O)N1Cc2nc[nH]c2CC1C(=O)O
• InChI: InChI=1S/C15H19N5O3/c1-2-13-16-4-6-19(13)5-3-14(21)20-8-11-10(17-9-18-11)7-12(20)15(22)23/h4,6,9,12H,2-3,5,7-8H2,1H3,(H,17,18)(H,22,23)
• InChIKey: DEWCPQNSHVUIJP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[3-(2-ethyl-1H-imidazol-1-yl)propanoyl]-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-6-carboxylic acid
• IUPAC传统名: 5-[3-(2-ethylimidazol-1-yl)propanoyl]-1H,4H,6H,7H-imidazo[4,5-c]pyridine-6-carboxylic acid
• 别名: 5-[3-(2-ethyl-1H-imidazol-1-yl)propanoyl]-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine-6-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.4232326
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.4517207
• LogD (pH = 7.4): -2.3208044
• Log P: -2.1516085
• 摩尔折射率: 81.5493 cm^3
• 极化性: 31.129 Å^3
• 极化表面积: 104.11 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: 2
• Log P: -0.82
• LOG S: -2.12
• 极化表面积: 104.11 Å^2
• 可自由旋转的化学键: 5