1-(2-fluorophenyl)-N-(2-methoxyethyl)-2,2-dimethyl-N-[(1-methyl-1H-pyrazol-4-yl)methyl]cyclopropane-1-carboxamide

• ChemBase编号: 773997
• 分子式: C20H26FN3O2
• 平均质量: 359.4377432
• 单一同位素质量: 359.20090531
• SMILES: C1(C(C1)(C)C)(C(=O)N(Cc1cn(nc1)C)CCOC)c1c(F)cccc1
• Canonical SMILES: COCCN(C(=O)C1(CC1(C)C)c1ccccc1F)Cc1cnn(c1)C
• InChI: InChI=1S/C20H26FN3O2/c1-19(2)14-20(19,16-7-5-6-8-17(16)21)18(25)24(9-10-26-4)13-15-11-22-23(3)12-15/h5-8,11-12H,9-10,13-14H2,1-4H3
• InChIKey: PILGCFYJRBYUBO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-fluorophenyl)-N-(2-methoxyethyl)-2,2-dimethyl-N-[(1-methyl-1H-pyrazol-4-yl)methyl]cyclopropane-1-carboxamide
• IUPAC传统名: 1-(2-fluorophenyl)-N-(2-methoxyethyl)-2,2-dimethyl-N-[(1-methylpyrazol-4-yl)methyl]cyclopropane-1-carboxamide
• 别名: 1-(2-fluorophenyl)-N-(2-methoxyethyl)-2,2-dimethyl-N-[(1-methyl-1H-pyrazol-4-yl)methyl]cyclopropanecarboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.7217238
• LogD (pH = 7.4): 2.7218032
• Log P: 2.7218041
• 摩尔折射率: 110.0541 cm^3
• 极化性: 37.744602 Å^3
• 极化表面积: 47.36 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: 3
• 质子供体: 0
• Log P: 2.38
• LOG S: -3.85
• 极化表面积: 47.36 Å^2
• 可自由旋转的化学键: 7