N-methyl-N-[(2-phenyl-1,3-thiazol-4-yl)methyl]-4-(1H-1,2,4-triazol-1-yl)butanamide

• ChemBase编号: 437064
• 分子式: C17H19N5OS
• 平均质量: 341.43066
• 单一同位素质量: 341.13103125
• SMILES: n1c(scc1CN(C(=O)CCCn1ncnc1)C)c1ccccc1
• Canonical SMILES: O=C(N(Cc1csc(n1)c1ccccc1)C)CCCn1cncn1
• InChI: InChI=1S/C17H19N5OS/c1-21(16(23)8-5-9-22-13-18-12-19-22)10-15-11-24-17(20-15)14-6-3-2-4-7-14/h2-4,6-7,11-13H,5,8-10H2,1H3
• InChIKey: FXGMNYYFRHLADY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-[(2-phenyl-1,3-thiazol-4-yl)methyl]-4-(1H-1,2,4-triazol-1-yl)butanamide
• IUPAC传统名: N-methyl-N-[(2-phenyl-1,3-thiazol-4-yl)methyl]-4-(1,2,4-triazol-1-yl)butanamide
• 别名: N-methyl-N-[(2-phenyl-1,3-thiazol-4-yl)methyl]-4-(1H-1,2,4-triazol-1-yl)butanamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.847808
• LogD (pH = 7.4): 1.8481566
• Log P: 1.848161
• 摩尔折射率: 115.6905 cm^3
• 极化性: 36.158825 Å^3
• 极化表面积: 63.91 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: 0
• Log P: 1.5
• LOG S: -2.97
• 极化表面积: 63.91 Å^2
• 可自由旋转的化学键: 7