1-(4-fluorophenyl)-2,2-dimethyl-N-(2-{[(4-methyl-1H-imidazol-5-yl)methyl]sulfanyl}ethyl)cyclopropane-1-carboxamide

• ChemBase编号: 390445
• 分子式: C19H24FN3OS
• 平均质量: 361.4767632
• 单一同位素质量: 361.16241162
• SMILES: C1(C(C1)(C)C)(C(=O)NCCSCc1c(nc[nH]1)C)c1ccc(cc1)F
• Canonical SMILES: Fc1ccc(cc1)C1(CC1(C)C)C(=O)NCCSCc1[nH]cnc1C
• InChI: InChI=1S/C19H24FN3OS/c1-13-16(23-12-22-13)10-25-9-8-21-17(24)19(11-18(19,2)3)14-4-6-15(20)7-5-14/h4-7,12H,8-11H2,1-3H3,(H,21,24)(H,22,23)
• InChIKey: UUGSDAGJJXASHV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-fluorophenyl)-2,2-dimethyl-N-(2-{[(4-methyl-1H-imidazol-5-yl)methyl]sulfanyl}ethyl)cyclopropane-1-carboxamide
• IUPAC传统名: 1-(4-fluorophenyl)-2,2-dimethyl-N-(2-{[(5-methyl-3H-imidazol-4-yl)methyl]sulfanyl}ethyl)cyclopropane-1-carboxamide
• 别名: 1-(4-fluorophenyl)-2,2-dimethyl-N-(2-{[(4-methyl-1H-imidazol-5-yl)methyl]thio}ethyl)cyclopropanecarboxamide

理论计算性质

JChem

• Acid pKa: 14.079886
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 1.8040531
• LogD (pH = 7.4): 2.5334375
• Log P: 2.5828285
• 摩尔折射率: 99.9634 cm^3
• 极化性: 38.275467 Å^3
• 极化表面积: 57.78 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 2
• Log P: 2.26
• LOG S: -3.77
• 极化表面积: 57.78 Å^2
• 可自由旋转的化学键: 7