N-methyl-N-{[4-(propan-2-yl)-4H-1,2,4-triazol-3-yl]methyl}-2-(thiophene-2-sulfonamido)acetamide

• ChemBase编号: 857400
• 分子式: C13H19N5O3S2
• 平均质量: 357.45166
• 单一同位素质量: 357.09293149
• SMILES: S(=O)(=O)(c1sccc1)NCC(=O)N(Cc1n(cnn1)C(C)C)C
• Canonical SMILES: O=C(N(Cc1nncn1C(C)C)C)CNS(=O)(=O)c1cccs1
• InChI: InChI=1S/C13H19N5O3S2/c1-10(2)18-9-14-16-11(18)8-17(3)12(19)7-15-23(20,21)13-5-4-6-22-13/h4-6,9-10,15H,7-8H2,1-3H3
• InChIKey: AGWVEGHHGBNXOX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-{[4-(propan-2-yl)-4H-1,2,4-triazol-3-yl]methyl}-2-(thiophene-2-sulfonamido)acetamide
• IUPAC传统名: N-[(4-isopropyl-1,2,4-triazol-3-yl)methyl]-N-methyl-2-(thiophene-2-sulfonamido)acetamide
• 别名: N~1~-[(4-isopropyl-4H-1,2,4-triazol-3-yl)methyl]-N~1~-methyl-N~2~-(2-thienylsulfonyl)glycinamide

理论计算性质

JChem

• Acid pKa: 8.771162
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.41675794
• LogD (pH = 7.4): -0.43243343
• Log P: -0.41643965
• 摩尔折射率: 88.2532 cm^3
• 极化性: 33.98734 Å^3
• 极化表面积: 97.19 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.24
• LOG S: -3.32
• 极化表面积: 97.19 Å^2
• 可自由旋转的化学键: 6