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

• ChemBase编号: 391981
• 分子式: C16H24N6O3S
• 平均质量: 380.46516
• 单一同位素质量: 380.16305966
• SMILES: S(=O)(=O)(NC(c1ncnn1C)C)c1cc(C(=O)NCCN(C)C)ccc1
• Canonical SMILES: CN(CCNC(=O)c1cccc(c1)S(=O)(=O)NC(c1ncnn1C)C)C
• InChI: InChI=1S/C16H24N6O3S/c1-12(15-18-11-19-22(15)4)20-26(24,25)14-7-5-6-13(10-14)16(23)17-8-9-21(2)3/h5-7,10-12,20H,8-9H2,1-4H3,(H,17,23)
• InChIKey: WAXGQNRIXGPZIO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.8700905
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -2.8835025
• LogD (pH = 7.4): -1.1360179
• Log P: -0.16714707
• 摩尔折射率: 111.6178 cm^3
• 极化性: 38.35545 Å^3
• 极化表面积: 109.22 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: 2
• Log P: -0.26
• LOG S: -3.06
• 极化表面积: 109.22 Å^2
• 可自由旋转的化学键: 7