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

• ChemBase编号: 716965
• 分子式: C13H14F3N5O3S
• 平均质量: 377.3421696
• 单一同位素质量: 377.07694499
• SMILES: S(=O)(=O)(NCc1nc([nH]n1)C)c1cc(C(=O)NCC(F)(F)F)ccc1
• Canonical SMILES: O=C(c1cccc(c1)S(=O)(=O)NCc1n[nH]c(n1)C)NCC(F)(F)F
• InChI: InChI=1S/C13H14F3N5O3S/c1-8-19-11(21-20-8)6-18-25(23,24)10-4-2-3-9(5-10)12(22)17-7-13(14,15)16/h2-5,18H,6-7H2,1H3,(H,17,22)(H,19,20,21)
• InChIKey: DZIKTTVTPFWXJO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.9791765
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 0.9077699
• LogD (pH = 7.4): 0.897306
• Log P: 0.90823096
• 摩尔折射率: 83.9633 cm^3
• 极化性: 30.88975 Å^3
• 极化表面积: 116.84 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: 3
• Log P: 0.76
• LOG S: -2.6
• 极化表面积: 116.84 Å^2
• 可自由旋转的化学键: 6