2-methyl-N-{4-methyl-2-[4-(1H-1,2,4-triazol-1-yl)butanamido]phenyl}benzamide

• ChemBase编号: 781572
• 分子式: C21H23N5O2
• 平均质量: 377.43962
• 单一同位素质量: 377.185175
• SMILES: C(=O)(Nc1c(NC(=O)CCCn2ncnc2)cc(cc1)C)c1c(C)cccc1
• Canonical SMILES: O=C(Nc1cc(C)ccc1NC(=O)c1ccccc1C)CCCn1cncn1
• InChI: InChI=1S/C21H23N5O2/c1-15-9-10-18(25-21(28)17-7-4-3-6-16(17)2)19(12-15)24-20(27)8-5-11-26-14-22-13-23-26/h3-4,6-7,9-10,12-14H,5,8,11H2,1-2H3,(H,24,27)(H,25,28)
• InChIKey: CSFPWEKLEVVUTI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-N-{4-methyl-2-[4-(1H-1,2,4-triazol-1-yl)butanamido]phenyl}benzamide
• IUPAC传统名: 2-methyl-N-{4-methyl-2-[4-(1,2,4-triazol-1-yl)butanamido]phenyl}benzamide
• 别名: 2-methyl-N-(4-methyl-2-{[4-(1H-1,2,4-triazol-1-yl)butanoyl]amino}phenyl)benzamide

理论计算性质

JChem

• Acid pKa: 12.88148
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.2710278
• LogD (pH = 7.4): 3.2712686
• Log P: 3.271273
• 摩尔折射率: 123.5677 cm^3
• 极化性: 40.551247 Å^3
• 极化表面积: 88.91 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.17
• LOG S: -3.81
• 极化表面积: 88.91 Å^2
• 可自由旋转的化学键: 7