N-{2-[(1-methyl-1H-imidazol-2-yl)sulfanyl]ethyl}-2-(pyrrolidin-3-yl)benzamide

• ChemBase编号: 698785
• 分子式: C17H22N4OS
• 平均质量: 330.44778
• 单一同位素质量: 330.15143234
• SMILES: c1(n(ccn1)C)SCCNC(=O)c1c(C2CNCC2)cccc1
• Canonical SMILES: O=C(c1ccccc1C1CNCC1)NCCSc1nccn1C
• InChI: InChI=1S/C17H22N4OS/c1-21-10-8-20-17(21)23-11-9-19-16(22)15-5-3-2-4-14(15)13-6-7-18-12-13/h2-5,8,10,13,18H,6-7,9,11-12H2,1H3,(H,19,22)
• InChIKey: QFVGTQDXERXMRE-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-3-yl)benzamide
• IUPAC传统名: N-{2-[(1-methylimidazol-2-yl)sulfanyl]ethyl}-2-(pyrrolidin-3-yl)benzamide
• 别名: N-{2-[(1-methyl-1H-imidazol-2-yl)thio]ethyl}-2-(3-pyrrolidinyl)benzamide

理论计算性质

JChem

• Acid pKa: 15.170625
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.6666136
• LogD (pH = 7.4): -1.1280175
• Log P: 1.7457207
• 摩尔折射率: 95.152 cm^3
• 极化性: 36.16313 Å^3
• 极化表面积: 58.95 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: 3
• 质子供体: 2
• Log P: 1.48
• LOG S: -2.87
• 极化表面积: 58.95 Å^2
• 可自由旋转的化学键: 6