N-[cyclopropyl(1-ethyl-1H-1,2,4-triazol-5-yl)methyl]-6-ethyl-2-methylquinoline-4-carboxamide

• ChemBase编号: 740626
• 分子式: C21H25N5O
• 平均质量: 363.4561
• 单一同位素质量: 363.20591045
• SMILES: c1(C(NC(=O)c2c3c(nc(c2)C)ccc(c3)CC)C2CC2)ncnn1CC
• Canonical SMILES: CCc1ccc2c(c1)c(cc(n2)C)C(=O)NC(c1ncnn1CC)C1CC1
• InChI: InChI=1S/C21H25N5O/c1-4-14-6-9-18-16(11-14)17(10-13(3)24-18)21(27)25-19(15-7-8-15)20-22-12-23-26(20)5-2/h6,9-12,15,19H,4-5,7-8H2,1-3H3,(H,25,27)
• InChIKey: AXKHSACUCLXXQP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[cyclopropyl(1-ethyl-1H-1,2,4-triazol-5-yl)methyl]-6-ethyl-2-methylquinoline-4-carboxamide
• IUPAC传统名: N-[cyclopropyl(2-ethyl-1,2,4-triazol-3-yl)methyl]-6-ethyl-2-methylquinoline-4-carboxamide
• 别名: N-[cyclopropyl(1-ethyl-1H-1,2,4-triazol-5-yl)methyl]-6-ethyl-2-methyl-4-quinolinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.112279
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.1776109
• LogD (pH = 7.4): 3.1828315
• Log P: 3.1828985
• 摩尔折射率: 116.6411 cm^3
• 极化性: 40.90611 Å^3
• 极化表面积: 72.7 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.97
• LOG S: -4.39
• 极化表面积: 72.7 Å^2
• 可自由旋转的化学键: 6