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

• ChemBase编号: 389036
• 分子式: C17H23N5O3S
• 平均质量: 377.46122
• 单一同位素质量: 377.15216062
• SMILES: S(=O)(=O)(c1cc(C(=O)NC2CCC2)ccc1)NCCn1nc(nc1C)C
• Canonical SMILES: Cc1nn(c(n1)C)CCNS(=O)(=O)c1cccc(c1)C(=O)NC1CCC1
• InChI: InChI=1S/C17H23N5O3S/c1-12-19-13(2)22(21-12)10-9-18-26(24,25)16-8-3-5-14(11-16)17(23)20-15-6-4-7-15/h3,5,8,11,15,18H,4,6-7,9-10H2,1-2H3,(H,20,23)
• InChIKey: RWTBVPAHWNEPOI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.878803
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.9621887
• LogD (pH = 7.4): 0.9618073
• Log P: 0.96313447
• 摩尔折射率: 110.1315 cm^3
• 极化性: 37.868847 Å^3
• 极化表面积: 105.98 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.68
• LOG S: -2.53
• 极化表面积: 105.98 Å^2
• 可自由旋转的化学键: 6