4-(2-methyl-2H-1,2,3,4-tetrazol-5-yl)-N-[2-(2-methylpropanesulfonyl)ethyl]benzamide

• ChemBase编号: 787838
• 分子式: C15H21N5O3S
• 平均质量: 351.42394
• 单一同位素质量: 351.13651056
• SMILES: n1c(nnn1C)c1ccc(C(=O)NCCS(=O)(=O)CC(C)C)cc1
• Canonical SMILES: CC(CS(=O)(=O)CCNC(=O)c1ccc(cc1)c1nnn(n1)C)C
• InChI: InChI=1S/C15H21N5O3S/c1-11(2)10-24(22,23)9-8-16-15(21)13-6-4-12(5-7-13)14-17-19-20(3)18-14/h4-7,11H,8-10H2,1-3H3,(H,16,21)
• InChIKey: KEFMCPBMERWMPU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(2-methyl-2H-1,2,3,4-tetrazol-5-yl)-N-[2-(2-methylpropanesulfonyl)ethyl]benzamide
• IUPAC传统名: 4-(2-methyl-1,2,3,4-tetrazol-5-yl)-N-[2-(2-methylpropanesulfonyl)ethyl]benzamide
• 别名: N-[2-(isobutylsulfonyl)ethyl]-4-(2-methyl-2H-tetrazol-5-yl)benzamide

理论计算性质

JChem

• Acid pKa: 14.237429
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.3111354
• LogD (pH = 7.4): 1.3111355
• Log P: 1.3111356
• 摩尔折射率: 114.3399 cm^3
• 极化性: 35.531075 Å^3
• 极化表面积: 106.84 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: 6
• 质子供体: 1
• Log P: 1.01
• LOG S: -2.62
• 极化表面积: 106.84 Å^2
• 可自由旋转的化学键: 7