1-(4-fluorophenyl)-N-[2-methoxy-1-(1-methyl-1H-pyrazol-5-yl)ethyl]cyclopropane-1-carboxamide

• ChemBase编号: 768360
• 分子式: C17H20FN3O2
• 平均质量: 317.3580032
• 单一同位素质量: 317.15395512
• SMILES: C1(C(=O)NC(c2n(ncc2)C)COC)(CC1)c1ccc(cc1)F
• Canonical SMILES: COCC(c1ccnn1C)NC(=O)C1(CC1)c1ccc(cc1)F
• InChI: InChI=1S/C17H20FN3O2/c1-21-15(7-10-19-21)14(11-23-2)20-16(22)17(8-9-17)12-3-5-13(18)6-4-12/h3-7,10,14H,8-9,11H2,1-2H3,(H,20,22)
• InChIKey: FAIQBSIZGOMZLM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-fluorophenyl)-N-[2-methoxy-1-(1-methyl-1H-pyrazol-5-yl)ethyl]cyclopropane-1-carboxamide
• IUPAC传统名: 1-(4-fluorophenyl)-N-[2-methoxy-1-(2-methylpyrazol-3-yl)ethyl]cyclopropane-1-carboxamide
• 别名: 1-(4-fluorophenyl)-N-[2-methoxy-1-(1-methyl-1H-pyrazol-5-yl)ethyl]cyclopropanecarboxamide

理论计算性质

JChem

• Acid pKa: 11.919911
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.8907292
• LogD (pH = 7.4): 1.8908172
• Log P: 1.89083
• 摩尔折射率: 95.6814 cm^3
• 极化性: 32.241615 Å^3
• 极化表面积: 56.15 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: 3
• 质子供体: 1
• Log P: 1.01
• LOG S: -2.38
• 极化表面积: 56.15 Å^2
• 可自由旋转的化学键: 6