N-[cyclopropyl(1-methyl-1H-1,2,4-triazol-5-yl)methyl]-2,3,6-trimethylquinoline-4-carboxamide

• ChemBase编号: 405966
• 分子式: C20H23N5O
• 平均质量: 349.42952
• 单一同位素质量: 349.19026038
• SMILES: c1(C(NC(=O)c2c3c(nc(c2C)C)ccc(c3)C)C2CC2)ncnn1C
• Canonical SMILES: Cc1ccc2c(c1)c(C(=O)NC(c1ncnn1C)C1CC1)c(c(n2)C)C
• InChI: InChI=1S/C20H23N5O/c1-11-5-8-16-15(9-11)17(12(2)13(3)23-16)20(26)24-18(14-6-7-14)19-21-10-22-25(19)4/h5,8-10,14,18H,6-7H2,1-4H3,(H,24,26)
• InChIKey: IKTGOGXEPIZUQP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.435205
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.882219
• LogD (pH = 7.4): 2.8947806
• Log P: 2.8949432
• 摩尔折射率: 112.3327 cm^3
• 极化性: 38.985203 Å^3
• 极化表面积: 72.7 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: 1
• Log P: 2.36
• LOG S: -3.76
• 极化表面积: 72.7 Å^2
• 可自由旋转的化学键: 4