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

• ChemBase编号: 823298
• 分子式: C17H25N5O3S
• 平均质量: 379.4771
• 单一同位素质量: 379.16781069
• SMILES: S(=O)(=O)(N(Cc1n(cnn1)CCC)C)c1cc(C(=O)N(CC)C)ccc1
• Canonical SMILES: CCCn1cnnc1CN(S(=O)(=O)c1cccc(c1)C(=O)N(CC)C)C
• InChI: InChI=1S/C17H25N5O3S/c1-5-10-22-13-18-19-16(22)12-21(4)26(24,25)15-9-7-8-14(11-15)17(23)20(3)6-2/h7-9,11,13H,5-6,10,12H2,1-4H3
• InChIKey: OTARTULQYYLMGE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.5030373
• LogD (pH = 7.4): 0.50315195
• Log P: 0.5031534
• 摩尔折射率: 102.9096 cm^3
• 极化性: 38.665867 Å^3
• 极化表面积: 88.4 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: 5
• 质子供体: 0
• Log P: 1.2
• LOG S: -2.99
• 极化表面积: 88.4 Å^2
• 可自由旋转的化学键: 7