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

• ChemBase编号: 774101
• 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(c2)C)c(cc(c3)C)C)C2CC2)ncnn1C
• Canonical SMILES: Cc1cc(C)c2c(c1)c(cc(n2)C)C(=O)NC(c1ncnn1C)C1CC1
• InChI: InChI=1S/C20H23N5O/c1-11-7-12(2)17-15(8-11)16(9-13(3)23-17)20(26)24-18(14-5-6-14)19-21-10-22-25(19)4/h7-10,14,18H,5-6H2,1-4H3,(H,24,26)
• InChIKey: FJBLMMKHALLFNO-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]-2,6,8-trimethylquinoline-4-carboxamide
• IUPAC传统名: N-[cyclopropyl(2-methyl-1,2,4-triazol-3-yl)methyl]-2,6,8-trimethylquinoline-4-carboxamide
• 别名: N-[cyclopropyl(1-methyl-1H-1,2,4-triazol-5-yl)methyl]-2,6,8-trimethyl-4-quinolinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.300803
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.8895483
• LogD (pH = 7.4): 2.894875
• Log P: 2.8949432
• 摩尔折射率: 112.3327 cm^3
• 极化性: 38.985947 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