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

• ChemBase编号: 696835
• 分子式: C18H22FN3OS
• 平均质量: 347.4501832
• 单一同位素质量: 347.14676156
• SMILES: C1(C(C1)(C)C)(C(=O)NCc1n(c(nc1)SC)C)c1ccc(cc1)F
• Canonical SMILES: CSc1ncc(n1C)CNC(=O)C1(CC1(C)C)c1ccc(cc1)F
• InChI: InChI=1S/C18H22FN3OS/c1-17(2)11-18(17,12-5-7-13(19)8-6-12)15(23)20-9-14-10-21-16(24-4)22(14)3/h5-8,10H,9,11H2,1-4H3,(H,20,23)
• InChIKey: OCXMTOCBRHHFIX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.364024
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.3601527
• LogD (pH = 7.4): 3.453556
• Log P: 3.454918
• 摩尔折射率: 95.1717 cm^3
• 极化性: 36.434036 Å^3
• 极化表面积: 46.92 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 2.68
• LOG S: -4.02
• 极化表面积: 46.92 Å^2
• 可自由旋转的化学键: 5