1-(4-fluorophenyl)-2,2-dimethyl-N-{[2-(1H-1,2,4-triazol-1-yl)phenyl]methyl}cyclopropane-1-carboxamide

• ChemBase编号: 572556
• 分子式: C21H21FN4O
• 平均质量: 364.4160432
• 单一同位素质量: 364.16993953
• SMILES: C1(C(C1)(C)C)(C(=O)NCc1c(n2ncnc2)cccc1)c1ccc(cc1)F
• Canonical SMILES: Fc1ccc(cc1)C1(CC1(C)C)C(=O)NCc1ccccc1n1ncnc1
• InChI: InChI=1S/C21H21FN4O/c1-20(2)12-21(20,16-7-9-17(22)10-8-16)19(27)24-11-15-5-3-4-6-18(15)26-14-23-13-25-26/h3-10,13-14H,11-12H2,1-2H3,(H,24,27)
• InChIKey: FFJWYIXKWNXOFG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-fluorophenyl)-2,2-dimethyl-N-{[2-(1H-1,2,4-triazol-1-yl)phenyl]methyl}cyclopropane-1-carboxamide
• IUPAC传统名: 1-(4-fluorophenyl)-2,2-dimethyl-N-{[2-(1,2,4-triazol-1-yl)phenyl]methyl}cyclopropane-1-carboxamide
• 别名: 1-(4-fluorophenyl)-2,2-dimethyl-N-[2-(1H-1,2,4-triazol-1-yl)benzyl]cyclopropanecarboxamide

理论计算性质

JChem

• 极化性: 39.130394 Å^3
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 14.549136
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.5164452
• LogD (pH = 7.4): 3.516541
• Log P: 3.5165424
• 摩尔折射率: 102.7463 cm^3

Provided by Chembridge

• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 3
• 质子供体: 1
• Log P: 2.93
• LOG S: -4.36