N-{2-[(1-methyl-1H-imidazol-2-yl)sulfanyl]ethyl}-2-(pyrrolidin-1-yl)benzamide

• ChemBase编号: 542995
• 分子式: C17H22N4OS
• 平均质量: 330.44778
• 单一同位素质量: 330.15143234
• SMILES: c1(c(N2CCCC2)cccc1)C(=O)NCCSc1n(ccn1)C
• Canonical SMILES: O=C(c1ccccc1N1CCCC1)NCCSc1nccn1C
• InChI: InChI=1S/C17H22N4OS/c1-20-12-8-19-17(20)23-13-9-18-16(22)14-6-2-3-7-15(14)21-10-4-5-11-21/h2-3,6-8,12H,4-5,9-11,13H2,1H3,(H,18,22)
• InChIKey: QEBLRKPRVDQRPC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[(1-methyl-1H-imidazol-2-yl)sulfanyl]ethyl}-2-(pyrrolidin-1-yl)benzamide
• IUPAC传统名: N-{2-[(1-methylimidazol-2-yl)sulfanyl]ethyl}-2-(pyrrolidin-1-yl)benzamide
• 别名: N-{2-[(1-methyl-1H-imidazol-2-yl)thio]ethyl}-2-pyrrolidin-1-ylbenzamide

理论计算性质

JChem

• Acid pKa: 15.308616
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.342964
• LogD (pH = 7.4): 2.5182192
• Log P: 2.5211122
• 摩尔折射率: 96.3786 cm^3
• 极化性: 35.856903 Å^3
• 极化表面积: 50.16 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: 2
• 质子供体: 1
• Log P: 2.76
• LOG S: -3.96
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 6