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

• ChemBase编号: 747578
• 分子式: C13H17N5O3S
• 平均质量: 323.37078
• 单一同位素质量: 323.10521043
• SMILES: S(=O)(=O)(NCc1nc([nH]n1)C)c1cc(C(=O)N(C)C)ccc1
• Canonical SMILES: CN(C(=O)c1cccc(c1)S(=O)(=O)NCc1n[nH]c(n1)C)C
• InChI: InChI=1S/C13H17N5O3S/c1-9-15-12(17-16-9)8-14-22(20,21)11-6-4-5-10(7-11)13(19)18(2)3/h4-7,14H,8H2,1-3H3,(H,15,16,17)
• InChIKey: JHCNARWUPFLPTG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.978994
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.19614618
• LogD (pH = 7.4): 0.18567808
• Log P: 0.19660743
• 摩尔折射率: 83.4099 cm^3
• 极化性: 31.341223 Å^3
• 极化表面积: 108.05 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: 5
• 质子供体: 2
• Log P: -0.97
• LOG S: -2.04
• 极化表面积: 108.05 Å^2
• 可自由旋转的化学键: 4