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

• ChemBase编号: 336165
• 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(c2n(cnn2)C)C)ccc1)NCCCO
• Canonical SMILES: OCCCNS(=O)(=O)c1cccc(c1)C(=O)NC(c1nncn1C)C
• InChI: InChI=1S/C15H21N5O4S/c1-11(14-19-16-10-20(14)2)18-15(22)12-5-3-6-13(9-12)25(23,24)17-7-4-8-21/h3,5-6,9-11,17,21H,4,7-8H2,1-2H3,(H,18,22)
• InChIKey: ZTRFEHYGIBVMOC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.883151
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -1.2418493
• LogD (pH = 7.4): -1.2429792
• Log P: -1.2417151
• 摩尔折射率: 94.7466 cm^3
• 极化性: 35.67266 Å^3
• 极化表面积: 126.21 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: 3
• Log P: -0.74
• LOG S: -2.56
• 极化表面积: 126.21 Å^2
• 可自由旋转的化学键: 7