3-[(2-hydroxyethyl)(methyl)sulfamoyl]-N-[1-(1H-1,2,4-triazol-1-yl)propan-2-yl]benzamide

• ChemBase编号: 632849
• 分子式: C15H21N5O4S
• 平均质量: 367.42334
• 单一同位素质量: 367.13142518
• SMILES: S(=O)(=O)(c1cc(C(=O)NC(Cn2ncnc2)C)ccc1)N(CCO)C
• Canonical SMILES: OCCN(S(=O)(=O)c1cccc(c1)C(=O)NC(Cn1cncn1)C)C
• InChI: InChI=1S/C15H21N5O4S/c1-12(9-20-11-16-10-17-20)18-15(22)13-4-3-5-14(8-13)25(23,24)19(2)6-7-21/h3-5,8,10-12,21H,6-7,9H2,1-2H3,(H,18,22)
• InChIKey: UGBYMWKKDOIWOL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.079593
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.6297588
• LogD (pH = 7.4): -0.6295237
• Log P: -0.6295206
• 摩尔折射率: 104.862 cm^3
• 极化性: 35.741707 Å^3
• 极化表面积: 117.42 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: 2
• Log P: -0.43
• LOG S: -2.82
• 极化表面积: 117.42 Å^2
• 可自由旋转的化学键: 7