N-{2-[(1-methyl-1H-imidazol-2-yl)sulfanyl]ethyl}-3-phenyl-3-(pyridin-2-yl)propanamide

• ChemBase编号: 692501
• 分子式: C20H22N4OS
• 平均质量: 366.47988
• 单一同位素质量: 366.15143234
• SMILES: c1(n(ccn1)C)SCCNC(=O)CC(c1ncccc1)c1ccccc1
• Canonical SMILES: O=C(CC(c1ccccn1)c1ccccc1)NCCSc1nccn1C
• InChI: InChI=1S/C20H22N4OS/c1-24-13-11-23-20(24)26-14-12-22-19(25)15-17(16-7-3-2-4-8-16)18-9-5-6-10-21-18/h2-11,13,17H,12,14-15H2,1H3,(H,22,25)
• InChIKey: CDCOQNFYERYFAV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[(1-methyl-1H-imidazol-2-yl)sulfanyl]ethyl}-3-phenyl-3-(pyridin-2-yl)propanamide
• IUPAC传统名: N-{2-[(1-methylimidazol-2-yl)sulfanyl]ethyl}-3-phenyl-3-(pyridin-2-yl)propanamide
• 别名: N-{2-[(1-methyl-1H-imidazol-2-yl)thio]ethyl}-3-phenyl-3-pyridin-2-ylpropanamide

理论计算性质

JChem

• Acid pKa: 15.37948
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.5713964
• LogD (pH = 7.4): 2.7619467
• Log P: 2.7650387
• 摩尔折射率: 105.1502 cm^3
• 极化性: 40.67332 Å^3
• 极化表面积: 59.81 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: 1
• Log P: 2.29
• LOG S: -2.53
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 8