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

• ChemBase编号: 474114
• 分子式: C16H17N5OS
• 平均质量: 327.40408
• 单一同位素质量: 327.11538119
• SMILES: C(=O)(N(C(c1nc(cs1)C)C)C)c1c(c2nc[nH]n2)cccc1
• Canonical SMILES: Cc1csc(n1)C(N(C(=O)c1ccccc1c1n[nH]cn1)C)C
• InChI: InChI=1S/C16H17N5OS/c1-10-8-23-15(19-10)11(2)21(3)16(22)13-7-5-4-6-12(13)14-17-9-18-20-14/h4-9,11H,1-3H3,(H,17,18,20)
• InChIKey: JAAXRZOKTUBKHT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.822679
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.4131484
• LogD (pH = 7.4): 2.3977122
• Log P: 2.4135182
• 摩尔折射率: 101.4358 cm^3
• 极化性: 34.029613 Å^3
• 极化表面积: 74.77 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.21
• LOG S: -2.62
• 极化表面积: 74.77 Å^2
• 可自由旋转的化学键: 4