N,N-dimethyl-3-({2-[(1-methyl-1H-1,2,3,4-tetrazol-5-yl)sulfanyl]ethyl}sulfamoyl)benzamide

• ChemBase编号: 542977
• 分子式: C13H18N6O3S2
• 平均质量: 370.45042
• 单一同位素质量: 370.08818047
• SMILES: S(=O)(=O)(c1cc(C(=O)N(C)C)ccc1)NCCSc1n(nnn1)C
• Canonical SMILES: CN(C(=O)c1cccc(c1)S(=O)(=O)NCCSc1nnnn1C)C
• InChI: InChI=1S/C13H18N6O3S2/c1-18(2)12(20)10-5-4-6-11(9-10)24(21,22)14-7-8-23-13-15-16-17-19(13)3/h4-6,9,14H,7-8H2,1-3H3
• InChIKey: WHQMIDNZCCGPAJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-dimethyl-3-({2-[(1-methyl-1H-1,2,3,4-tetrazol-5-yl)sulfanyl]ethyl}sulfamoyl)benzamide
• IUPAC传统名: N,N-dimethyl-3-({2-[(1-methyl-1,2,3,4-tetrazol-5-yl)sulfanyl]ethyl}sulfamoyl)benzamide
• 别名: N,N-dimethyl-3-[({2-[(1-methyl-1H-tetrazol-5-yl)thio]ethyl}amino)sulfonyl]benzamide

理论计算性质

JChem

• Acid pKa: 9.879681
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.3348974
• LogD (pH = 7.4): 0.33364087
• Log P: 0.33491355
• 摩尔折射率: 105.9854 cm^3
• 极化性: 35.43323 Å^3
• 极化表面积: 110.08 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: 6
• 质子供体: 1
• Log P: -0.07
• LOG S: -3.15
• 极化表面积: 110.08 Å^2
• 可自由旋转的化学键: 6