4-(1-ethyl-1H-1,2,4-triazol-5-yl)-2-oxo-7-(pyrrolidin-1-yl)-1,2,3,4-tetrahydroquinoline-6-carboxamide

• ChemBase编号: 523642
• 分子式: C18H22N6O2
• 平均质量: 354.40628
• 单一同位素质量: 354.18042397
• SMILES: c1(c(cc2c(C(c3ncnn3CC)CC(=O)N2)c1)N1CCCC1)C(=O)N
• Canonical SMILES: CCn1ncnc1C1CC(=O)Nc2c1cc(C(=O)N)c(c2)N1CCCC1
• InChI: InChI=1S/C18H22N6O2/c1-2-24-18(20-10-21-24)12-8-16(25)22-14-9-15(23-5-3-4-6-23)13(17(19)26)7-11(12)14/h7,9-10,12H,2-6,8H2,1H3,(H2,19,26)(H,22,25)
• InChIKey: CKYPEMLMHLVFHP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(1-ethyl-1H-1,2,4-triazol-5-yl)-2-oxo-7-(pyrrolidin-1-yl)-1,2,3,4-tetrahydroquinoline-6-carboxamide
• IUPAC传统名: 4-(2-ethyl-1,2,4-triazol-3-yl)-2-oxo-7-(pyrrolidin-1-yl)-3,4-dihydro-1H-quinoline-6-carboxamide
• 别名: 4-(1-ethyl-1H-1,2,4-triazol-5-yl)-2-oxo-7-pyrrolidin-1-yl-1,2,3,4-tetrahydroquinoline-6-carboxamide

理论计算性质

JChem

• Acid pKa: 13.154601
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.5214894
• LogD (pH = 7.4): 0.5216469
• Log P: 0.5216496
• 摩尔折射率: 112.1549 cm^3
• 极化性: 36.096252 Å^3
• 极化表面积: 106.14 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: 4
• 质子供体: 2
• Log P: 0.42
• LOG S: -2.14
• 极化表面积: 106.14 Å^2
• 可自由旋转的化学键: 4