N'-cyclopentyl-N-{2-[(1-methyl-1H-imidazol-2-yl)sulfanyl]ethyl}butanediamide

• ChemBase编号: 500984
• 分子式: C15H24N4O2S
• 平均质量: 324.44166
• 单一同位素质量: 324.16199703
• SMILES: c1(n(ccn1)C)SCCNC(=O)CCC(=O)NC1CCCC1
• Canonical SMILES: O=C(CCC(=O)NC1CCCC1)NCCSc1nccn1C
• InChI: InChI=1S/C15H24N4O2S/c1-19-10-8-17-15(19)22-11-9-16-13(20)6-7-14(21)18-12-4-2-3-5-12/h8,10,12H,2-7,9,11H2,1H3,(H,16,20)(H,18,21)
• InChIKey: OFLNSYZDQRNCER-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N'-cyclopentyl-N-{2-[(1-methyl-1H-imidazol-2-yl)sulfanyl]ethyl}butanediamide
• IUPAC传统名: N'-cyclopentyl-N-{2-[(1-methylimidazol-2-yl)sulfanyl]ethyl}succinamide
• 别名: N-cyclopentyl-N'-{2-[(1-methyl-1H-imidazol-2-yl)thio]ethyl}succinamide

理论计算性质

JChem

• Acid pKa: 15.145436
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.5717537
• LogD (pH = 7.4): 0.74650794
• Log P: 0.7493944
• 摩尔折射率: 87.7639 cm^3
• 极化性: 33.94275 Å^3
• 极化表面积: 76.02 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.17
• LOG S: -2.56
• 极化表面积: 76.02 Å^2
• 可自由旋转的化学键: 8