2,2-dimethyl-N-{2-methyl-4-[2-(1H-1,2,4-triazol-1-yl)propanamido]phenyl}propanamide

• ChemBase编号: 324209
• 分子式: C17H23N5O2
• 平均质量: 329.39682
• 单一同位素质量: 329.185175
• SMILES: C(=O)(C(n1ncnc1)C)Nc1cc(c(NC(=O)C(C)(C)C)cc1)C
• Canonical SMILES: O=C(C(n1cncn1)C)Nc1ccc(c(c1)C)NC(=O)C(C)(C)C
• InChI: InChI=1S/C17H23N5O2/c1-11-8-13(6-7-14(11)21-16(24)17(3,4)5)20-15(23)12(2)22-10-18-9-19-22/h6-10,12H,1-5H3,(H,20,23)(H,21,24)
• InChIKey: ZYWIVRPUFOLWBK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,2-dimethyl-N-{2-methyl-4-[2-(1H-1,2,4-triazol-1-yl)propanamido]phenyl}propanamide
• IUPAC传统名: 2,2-dimethyl-N-{2-methyl-4-[2-(1,2,4-triazol-1-yl)propanamido]phenyl}propanamide
• 别名: 2,2-dimethyl-N-(2-methyl-4-{[2-(1H-1,2,4-triazol-1-yl)propanoyl]amino}phenyl)propanamide

理论计算性质

JChem

• Acid pKa: 13.216425
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.7461123
• LogD (pH = 7.4): 2.746301
• Log P: 2.7463038
• 摩尔折射率: 106.5979 cm^3
• 极化性: 34.753876 Å^3
• 极化表面积: 88.91 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: 2
• Log P: 1.12
• LOG S: -2.56
• 极化表面积: 88.91 Å^2
• 可自由旋转的化学键: 5