N-[2-(5-cyclopentyl-4-phenyl-1H-imidazol-1-yl)ethyl]methanesulfonamide

• ChemBase编号: 367875
• 分子式: C17H23N3O2S
• 平均质量: 333.44842
• 单一同位素质量: 333.15109799
• SMILES: n1c(c(n(c1)CCNS(=O)(=O)C)C1CCCC1)c1ccccc1
• Canonical SMILES: CS(=O)(=O)NCCn1cnc(c1C1CCCC1)c1ccccc1
• InChI: InChI=1S/C17H23N3O2S/c1-23(21,22)19-11-12-20-13-18-16(14-7-3-2-4-8-14)17(20)15-9-5-6-10-15/h2-4,7-8,13,15,19H,5-6,9-12H2,1H3
• InChIKey: ZCUMNKNDMGPYBF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(5-cyclopentyl-4-phenyl-1H-imidazol-1-yl)ethyl]methanesulfonamide
• IUPAC传统名: N-[2-(5-cyclopentyl-4-phenylimidazol-1-yl)ethyl]methanesulfonamide
• 别名: N-[2-(5-cyclopentyl-4-phenyl-1H-imidazol-1-yl)ethyl]methanesulfonamide

理论计算性质

JChem

• Acid pKa: 11.119778
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.5782101
• LogD (pH = 7.4): 2.1218383
• Log P: 2.140897
• 摩尔折射率: 91.2134 cm^3
• 极化性: 37.322567 Å^3
• 极化表面积: 63.99 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.88
• LOG S: -4.09
• 极化表面积: 63.99 Å^2
• 可自由旋转的化学键: 5