4-(1H-imidazol-2-yl)-2-oxo-7-(pyrrolidin-1-yl)-1,2,3,4-tetrahydroquinoline-6-carboxamide

• ChemBase编号: 555475
• 分子式: C17H19N5O2
• 平均质量: 325.36506
• 单一同位素质量: 325.15387487
• SMILES: c1(c(cc2c(C(c3ncc[nH]3)CC(=O)N2)c1)N1CCCC1)C(=O)N
• Canonical SMILES: O=C1Nc2cc(N3CCCC3)c(cc2C(C1)c1ncc[nH]1)C(=O)N
• InChI: InChI=1S/C17H19N5O2/c18-16(24)12-7-10-11(17-19-3-4-20-17)8-15(23)21-13(10)9-14(12)22-5-1-2-6-22/h3-4,7,9,11H,1-2,5-6,8H2,(H2,18,24)(H,19,20)(H,21,23)
• InChIKey: FRDMXRZMXZNPFA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(1H-imidazol-2-yl)-2-oxo-7-(pyrrolidin-1-yl)-1,2,3,4-tetrahydroquinoline-6-carboxamide
• IUPAC传统名: 4-(1H-imidazol-2-yl)-2-oxo-7-(pyrrolidin-1-yl)-3,4-dihydro-1H-quinoline-6-carboxamide
• 别名: 4-(1H-imidazol-2-yl)-2-oxo-7-pyrrolidin-1-yl-1,2,3,4-tetrahydroquinoline-6-carboxamide

理论计算性质

JChem

• Acid pKa: 12.624626
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -0.4089439
• LogD (pH = 7.4): 0.26971906
• Log P: 0.3050312
• 摩尔折射率: 92.2836 cm^3
• 极化性: 33.365902 Å^3
• 极化表面积: 104.11 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 3
• Log P: 0.35
• LOG S: -2.98
• 极化表面积: 104.11 Å^2
• 可自由旋转的化学键: 3