N-methyl-N-{[4-(propan-2-yl)-4H-1,2,4-triazol-3-yl]methyl}-N'-[2-(propan-2-yl)phenyl]butanediamide

• ChemBase编号: 839116
• 分子式: C20H29N5O2
• 平均质量: 371.47656
• 单一同位素质量: 371.23212519
• SMILES: c1(n(cnn1)C(C)C)CN(C(=O)CCC(=O)Nc1c(C(C)C)cccc1)C
• Canonical SMILES: O=C(Nc1ccccc1C(C)C)CCC(=O)N(Cc1nncn1C(C)C)C
• InChI: InChI=1S/C20H29N5O2/c1-14(2)16-8-6-7-9-17(16)22-19(26)10-11-20(27)24(5)12-18-23-21-13-25(18)15(3)4/h6-9,13-15H,10-12H2,1-5H3,(H,22,26)
• InChIKey: LWMAMDLZWUEIBD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-{[4-(propan-2-yl)-4H-1,2,4-triazol-3-yl]methyl}-N'-[2-(propan-2-yl)phenyl]butanediamide
• IUPAC传统名: N-[(4-isopropyl-1,2,4-triazol-3-yl)methyl]-N'-(2-isopropylphenyl)-N-methylsuccinamide
• 别名: N'-(2-isopropylphenyl)-N-[(4-isopropyl-4H-1,2,4-triazol-3-yl)methyl]-N-methylsuccinamide

理论计算性质

JChem

• Acid pKa: 14.196983
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.6369022
• LogD (pH = 7.4): 1.6370131
• Log P: 1.6370145
• 摩尔折射率: 108.7954 cm^3
• 极化性: 40.20754 Å^3
• 极化表面积: 80.12 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.59
• LOG S: -2.42
• 极化表面积: 80.12 Å^2
• 可自由旋转的化学键: 8