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

• ChemBase编号: 628833
• 分子式: C16H21N5O4S
• 平均质量: 379.43404
• 单一同位素质量: 379.13142518
• SMILES: S(=O)(=O)(NCc1n(cnn1)CCOC)c1cc(C(=O)NC2CC2)ccc1
• Canonical SMILES: COCCn1cnnc1CNS(=O)(=O)c1cccc(c1)C(=O)NC1CC1
• InChI: InChI=1S/C16H21N5O4S/c1-25-8-7-21-11-17-20-15(21)10-18-26(23,24)14-4-2-3-12(9-14)16(22)19-13-5-6-13/h2-4,9,11,13,18H,5-8,10H2,1H3,(H,19,22)
• InChIKey: HOJMKIVPIPTDTR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.859995
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.7618773
• LogD (pH = 7.4): -0.763081
• Log P: -0.761748
• 摩尔折射率: 97.3497 cm^3
• 极化性: 36.85737 Å^3
• 极化表面积: 115.21 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: -0.3
• LOG S: -3.02
• 极化表面积: 115.21 Å^2
• 可自由旋转的化学键: 8