1-(4-fluorophenyl)-N-{2-[(1-methyl-1H-imidazol-2-yl)sulfanyl]ethyl}cyclopropane-1-carboxamide

• ChemBase编号: 562948
• 分子式: C16H18FN3OS
• 平均质量: 319.3970232
• 单一同位素质量: 319.11546143
• SMILES: C1(CC1)(C(=O)NCCSc1n(ccn1)C)c1ccc(cc1)F
• Canonical SMILES: Fc1ccc(cc1)C1(CC1)C(=O)NCCSc1nccn1C
• InChI: InChI=1S/C16H18FN3OS/c1-20-10-8-19-15(20)22-11-9-18-14(21)16(6-7-16)12-2-4-13(17)5-3-12/h2-5,8,10H,6-7,9,11H2,1H3,(H,18,21)
• InChIKey: KKRZMNARNNTIFM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-fluorophenyl)-N-{2-[(1-methyl-1H-imidazol-2-yl)sulfanyl]ethyl}cyclopropane-1-carboxamide
• IUPAC传统名: 1-(4-fluorophenyl)-N-{2-[(1-methylimidazol-2-yl)sulfanyl]ethyl}cyclopropane-1-carboxamide
• 别名: 1-(4-fluorophenyl)-N-{2-[(1-methyl-1H-imidazol-2-yl)thio]ethyl}cyclopropanecarboxamide

理论计算性质

JChem

• Acid pKa: 14.581585
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.5877721
• LogD (pH = 7.4): 2.7625263
• Log P: 2.7654128
• 摩尔折射率: 85.9501 cm^3
• 极化性: 32.766052 Å^3
• 极化表面积: 46.92 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: 2.15
• LOG S: -3.37
• 极化表面积: 46.92 Å^2
• 可自由旋转的化学键: 6