N-{2-methoxy-4-[3-(3-methyl-1H-1,2,4-triazol-5-yl)propanamido]phenyl}butanamide

• ChemBase编号: 787013
• 分子式: C17H23N5O3
• 平均质量: 345.39622
• 单一同位素质量: 345.18008962
• SMILES: n1c(n[nH]c1CCC(=O)Nc1cc(c(NC(=O)CCC)cc1)OC)C
• Canonical SMILES: CCCC(=O)Nc1ccc(cc1OC)NC(=O)CCc1[nH]nc(n1)C
• InChI: InChI=1S/C17H23N5O3/c1-4-5-16(23)20-13-7-6-12(10-14(13)25-3)19-17(24)9-8-15-18-11(2)21-22-15/h6-7,10H,4-5,8-9H2,1-3H3,(H,19,24)(H,20,23)(H,18,21,22)
• InChIKey: CODRRDQKXOKJDE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-methoxy-4-[3-(3-methyl-1H-1,2,4-triazol-5-yl)propanamido]phenyl}butanamide
• IUPAC传统名: N-{2-methoxy-4-[3-(5-methyl-2H-1,2,4-triazol-3-yl)propanamido]phenyl}butanamide
• 别名: N-(2-methoxy-4-{[3-(3-methyl-1H-1,2,4-triazol-5-yl)propanoyl]amino}phenyl)butanamide

理论计算性质

JChem

• Acid pKa: 9.287805
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 1.8460058
• LogD (pH = 7.4): 1.8407723
• Log P: 1.8462029
• 摩尔折射率: 97.7093 cm^3
• 极化性: 35.455235 Å^3
• 极化表面积: 109.0 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: 5
• 质子供体: 3
• Log P: 0.48
• LOG S: -2.13
• 极化表面积: 109.0 Å^2
• 可自由旋转的化学键: 8