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

• ChemBase编号: 825854
• 分子式: C17H19N5OS
• 平均质量: 341.43066
• 单一同位素质量: 341.13103125
• SMILES: n1c(scc1CN(C(=O)c1ccc(c2nc[nH]n2)cc1)C)C(C)C
• Canonical SMILES: CN(C(=O)c1ccc(cc1)c1n[nH]cn1)Cc1csc(n1)C(C)C
• InChI: InChI=1S/C17H19N5OS/c1-11(2)16-20-14(9-24-16)8-22(3)17(23)13-6-4-12(5-7-13)15-18-10-19-21-15/h4-7,9-11H,8H2,1-3H3,(H,18,19,21)
• InChIKey: VZWXJJAYSVXVLQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.440291
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.0739627
• LogD (pH = 7.4): 3.0707786
• Log P: 3.0746539
• 摩尔折射率: 106.1433 cm^3
• 极化性: 35.86178 Å^3
• 极化表面积: 74.77 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.89
• LOG S: -3.3
• 极化表面积: 74.77 Å^2
• 可自由旋转的化学键: 5