N-methyl-N-{[2-(propan-2-yl)-1,3-thiazol-4-yl]methyl}-1H-1,2,3-benzotriazole-5-carboxamide

• ChemBase编号: 544020
• 分子式: C15H17N5OS
• 平均质量: 315.39338
• 单一同位素质量: 315.11538119
• SMILES: n1c(scc1CN(C(=O)c1cc2nn[nH]c2cc1)C)C(C)C
• Canonical SMILES: CN(C(=O)c1ccc2c(c1)nn[nH]2)Cc1csc(n1)C(C)C
• InChI: InChI=1S/C15H17N5OS/c1-9(2)14-16-11(8-22-14)7-20(3)15(21)10-4-5-12-13(6-10)18-19-17-12/h4-6,8-9H,7H2,1-3H3,(H,17,18,19)
• InChIKey: RIPAEBBMXVVWFJ-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}-1H-1,2,3-benzotriazole-5-carboxamide
• IUPAC传统名: N-[(2-isopropyl-1,3-thiazol-4-yl)methyl]-N-methyl-1H-1,2,3-benzotriazole-5-carboxamide
• 别名: N-[(2-isopropyl-1,3-thiazol-4-yl)methyl]-N-methyl-1H-1,2,3-benzotriazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 8.20597
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.429171
• LogD (pH = 7.4): 2.3691683
• Log P: 2.4305992
• 摩尔折射率: 85.8708 cm^3
• 极化性: 33.103836 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: 1.54
• LOG S: -2.81
• 极化表面积: 74.77 Å^2
• 可自由旋转的化学键: 4