N,N-diethyl-3-{[2-(5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)ethyl]sulfamoyl}benzamide

• ChemBase编号: 672480
• 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)N(CC)CC)ccc1)NCCc1[nH]c(=O)[nH]n1
• Canonical SMILES: CCN(C(=O)c1cccc(c1)S(=O)(=O)NCCc1n[nH]c(=O)[nH]1)CC
• InChI: InChI=1S/C15H21N5O4S/c1-3-20(4-2)14(21)11-6-5-7-12(10-11)25(23,24)16-9-8-13-17-15(22)19-18-13/h5-7,10,16H,3-4,8-9H2,1-2H3,(H2,17,18,19,22)
• InChIKey: PVLQWRNXAJLRLM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-diethyl-3-{[2-(5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)ethyl]sulfamoyl}benzamide
• IUPAC传统名: N,N-diethyl-3-{[2-(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)ethyl]sulfamoyl}benzamide
• 别名: N,N-diethyl-3-({[2-(5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)ethyl]amino}sulfonyl)benzamide

理论计算性质

JChem

• Acid pKa: 8.534292
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 0.19267395
• LogD (pH = 7.4): 0.16463484
• Log P: 0.19304433
• 摩尔折射率: 92.7875 cm^3
• 极化性: 35.63486 Å^3
• 极化表面积: 119.97 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: 3
• Log P: -0.8
• LOG S: -2.51
• 极化表面积: 128.02 Å^2
• 可自由旋转的化学键: 7