1-(2-fluorophenyl)-N-[1-(1-methyl-1H-imidazol-2-yl)butyl]cyclopropane-1-carboxamide

• ChemBase编号: 742622
• 分子式: C18H22FN3O
• 平均质量: 315.3851832
• 单一同位素质量: 315.17469056
• SMILES: C1(C(=O)NC(c2n(ccn2)C)CCC)(CC1)c1c(F)cccc1
• Canonical SMILES: CCCC(c1nccn1C)NC(=O)C1(CC1)c1ccccc1F
• InChI: InChI=1S/C18H22FN3O/c1-3-6-15(16-20-11-12-22(16)2)21-17(23)18(9-10-18)13-7-4-5-8-14(13)19/h4-5,7-8,11-12,15H,3,6,9-10H2,1-2H3,(H,21,23)
• InChIKey: PUQGUWVSPDPLMD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-fluorophenyl)-N-[1-(1-methyl-1H-imidazol-2-yl)butyl]cyclopropane-1-carboxamide
• IUPAC传统名: 1-(2-fluorophenyl)-N-[1-(1-methylimidazol-2-yl)butyl]cyclopropane-1-carboxamide
• 别名: 1-(2-fluorophenyl)-N-[1-(1-methyl-1H-imidazol-2-yl)butyl]cyclopropanecarboxamide

理论计算性质

JChem

• Acid pKa: 11.947915
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.7343917
• LogD (pH = 7.4): 3.2293112
• Log P: 3.244405
• 摩尔折射率: 86.9842 cm^3
• 极化性: 33.365536 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: 2.42
• LOG S: -3.56
• 极化表面积: 46.92 Å^2
• 可自由旋转的化学键: 6