3-[(cyclopropylmethyl)amino]-N-[2-(1H-imidazol-1-yl)ethyl]-5-(phenylsulfamoyl)benzamide

• ChemBase编号: 404729
• 分子式: C22H25N5O3S
• 平均质量: 439.5306
• 单一同位素质量: 439.16781069
• SMILES: S(=O)(=O)(c1cc(C(=O)NCCn2cncc2)cc(c1)NCC1CC1)Nc1ccccc1
• Canonical SMILES: O=C(c1cc(NCC2CC2)cc(c1)S(=O)(=O)Nc1ccccc1)NCCn1cncc1
• InChI: InChI=1S/C22H25N5O3S/c28-22(24-9-11-27-10-8-23-16-27)18-12-20(25-15-17-6-7-17)14-21(13-18)31(29,30)26-19-4-2-1-3-5-19/h1-5,8,10,12-14,16-17,25-26H,6-7,9,11,15H2,(H,24,28)
• InChIKey: HNMWUFHBEUXDFQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(cyclopropylmethyl)amino]-N-[2-(1H-imidazol-1-yl)ethyl]-5-(phenylsulfamoyl)benzamide
• IUPAC传统名: 3-[(cyclopropylmethyl)amino]-N-[2-(imidazol-1-yl)ethyl]-5-(phenylsulfamoyl)benzamide
• 别名: 3-(anilinosulfonyl)-5-[(cyclopropylmethyl)amino]-N-[2-(1H-imidazol-1-yl)ethyl]benzamide

理论计算性质

JChem

• Acid pKa: 7.7315807
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 1.1599294
• LogD (pH = 7.4): 1.470164
• Log P: 1.4810382
• 摩尔折射率: 120.9416 cm^3
• 极化性: 45.908184 Å^3
• 极化表面积: 105.12 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: 2.41
• LOG S: -5.25
• 极化表面积: 105.12 Å^2
• 可自由旋转的化学键: 9