N-[cyclopropyl(1-ethyl-1H-1,2,4-triazol-5-yl)methyl]-2,6,8-trimethylquinoline-4-carboxamide

• ChemBase编号: 551454
• 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)c(cc(c3)C)C)C2CC2)ncnn1CC
• Canonical SMILES: CCn1ncnc1C(C1CC1)NC(=O)c1cc(C)nc2c1cc(C)cc2C
• InChI: InChI=1S/C21H25N5O/c1-5-26-20(22-11-23-26)19(15-6-7-15)25-21(27)17-10-14(4)24-18-13(3)8-12(2)9-16(17)18/h8-11,15,19H,5-7H2,1-4H3,(H,25,27)
• InChIKey: BXHOJTXGWVEWST-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]-2,6,8-trimethylquinoline-4-carboxamide
• IUPAC传统名: N-[cyclopropyl(2-ethyl-1,2,4-triazol-3-yl)methyl]-2,6,8-trimethylquinoline-4-carboxamide
• 别名: N-[cyclopropyl(1-ethyl-1H-1,2,4-triazol-5-yl)methyl]-2,6,8-trimethyl-4-quinolinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.299165
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.2463589
• LogD (pH = 7.4): 3.251683
• Log P: 3.2517512
• 摩尔折射率: 117.0813 cm^3
• 极化性: 40.828915 Å^3
• 极化表面积: 72.7 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: 4
• 质子供体: 1
• Log P: 2.9
• LOG S: -4.33
• 极化表面积: 72.7 Å^2
• 可自由旋转的化学键: 5