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

• ChemBase编号: 511452
• 分子式: C17H25N5O3S
• 平均质量: 379.4771
• 单一同位素质量: 379.16781069
• SMILES: S(=O)(=O)(c1cc(C(=O)N(CC)CC)ccc1)NCCc1n(cnn1)CC
• Canonical SMILES: CCN(C(=O)c1cccc(c1)S(=O)(=O)NCCc1nncn1CC)CC
• InChI: InChI=1S/C17H25N5O3S/c1-4-21(5-2)17(23)14-8-7-9-15(12-14)26(24,25)19-11-10-16-20-18-13-22(16)6-3/h7-9,12-13,19H,4-6,10-11H2,1-3H3
• InChIKey: WAIPCVFETVDVSD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.880332
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.35059777
• LogD (pH = 7.4): 0.34950283
• Log P: 0.35077563
• 摩尔折射率: 102.9369 cm^3
• 极化性: 38.667057 Å^3
• 极化表面积: 97.19 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: 5
• 质子供体: 1
• Log P: 0.66
• LOG S: -2.53
• 极化表面积: 97.19 Å^2
• 可自由旋转的化学键: 8