5-[5-ethyl-4-(pyrrolidin-1-ylmethyl)furan-2-carbonyl]-3H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-6-carboxylic acid

• ChemBase编号: 758253
• 分子式: C19H24N4O4
• 平均质量: 372.41826
• 单一同位素质量: 372.17975527
• SMILES: N1(C(=O)c2oc(c(c2)CN2CCCC2)CC)C(Cc2c(C1)[nH]cn2)C(=O)O
• Canonical SMILES: CCc1oc(cc1CN1CCCC1)C(=O)N1Cc2[nH]cnc2CC1C(=O)O
• InChI: InChI=1S/C19H24N4O4/c1-2-16-12(9-22-5-3-4-6-22)7-17(27-16)18(24)23-10-14-13(20-11-21-14)8-15(23)19(25)26/h7,11,15H,2-6,8-10H2,1H3,(H,20,21)(H,25,26)
• InChIKey: CDYRHOIGOCZNPG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[5-ethyl-4-(pyrrolidin-1-ylmethyl)furan-2-carbonyl]-3H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-6-carboxylic acid
• IUPAC传统名: 5-[5-ethyl-4-(pyrrolidin-1-ylmethyl)furan-2-carbonyl]-3H,4H,6H,7H-imidazo[4,5-c]pyridine-6-carboxylic acid
• 别名: 5-[5-ethyl-4-(pyrrolidin-1-ylmethyl)-2-furoyl]-4,5,6,7-tetrahydro-3H-imidazo[4,5-c]pyridine-6-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.3831344
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.575198
• LogD (pH = 7.4): -2.0089052
• Log P: -2.0061553
• 摩尔折射率: 99.0847 cm^3
• 极化性: 37.27565 Å^3
• 极化表面积: 102.67 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: 6
• 质子供体: 2
• Log P: -1.43
• LOG S: -2.01
• 极化表面积: 102.67 Å^2
• 可自由旋转的化学键: 5