4-methyl-N-{3-[2-methyl-3-(1H-1,2,4-triazol-1-yl)propanamido]phenyl}benzamide

• ChemBase编号: 490665
• 分子式: C20H21N5O2
• 平均质量: 363.41304
• 单一同位素质量: 363.16952494
• SMILES: C(=O)(C(Cn1ncnc1)C)Nc1cc(NC(=O)c2ccc(cc2)C)ccc1
• Canonical SMILES: Cc1ccc(cc1)C(=O)Nc1cccc(c1)NC(=O)C(Cn1ncnc1)C
• InChI: InChI=1S/C20H21N5O2/c1-14-6-8-16(9-7-14)20(27)24-18-5-3-4-17(10-18)23-19(26)15(2)11-25-13-21-12-22-25/h3-10,12-13,15H,11H2,1-2H3,(H,23,26)(H,24,27)
• InChIKey: OLGBMIATSVFGDA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methyl-N-{3-[2-methyl-3-(1H-1,2,4-triazol-1-yl)propanamido]phenyl}benzamide
• IUPAC传统名: 4-methyl-N-{3-[2-methyl-3-(1,2,4-triazol-1-yl)propanamido]phenyl}benzamide
• 别名: 4-methyl-N-(3-{[2-methyl-3-(1H-1,2,4-triazol-1-yl)propanoyl]amino}phenyl)benzamide

理论计算性质

JChem

• Acid pKa: 13.554443
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.011935
• LogD (pH = 7.4): 3.0121734
• Log P: 3.0121768
• 摩尔折射率: 118.346 cm^3
• 极化性: 38.78636 Å^3
• 极化表面积: 88.91 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.26
• LOG S: -3.78
• 极化表面积: 88.91 Å^2
• 可自由旋转的化学键: 6