N-{[3-(3,5-dimethyl-1H-pyrazol-1-yl)phenyl]methyl}-1-(4-fluorophenyl)-N-methylcyclopropane-1-carboxamide

• ChemBase编号: 681888
• 分子式: C23H24FN3O
• 平均质量: 377.4545632
• 单一同位素质量: 377.19034062
• SMILES: C1(C(=O)N(Cc2cc(n3nc(cc3C)C)ccc2)C)(CC1)c1ccc(cc1)F
• Canonical SMILES: Fc1ccc(cc1)C1(CC1)C(=O)N(Cc1cccc(c1)n1nc(cc1C)C)C
• InChI: InChI=1S/C23H24FN3O/c1-16-13-17(2)27(25-16)21-6-4-5-18(14-21)15-26(3)22(28)23(11-12-23)19-7-9-20(24)10-8-19/h4-10,13-14H,11-12,15H2,1-3H3
• InChIKey: CVIYMKCYMOUGEM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[3-(3,5-dimethyl-1H-pyrazol-1-yl)phenyl]methyl}-1-(4-fluorophenyl)-N-methylcyclopropane-1-carboxamide
• IUPAC传统名: N-{[3-(3,5-dimethylpyrazol-1-yl)phenyl]methyl}-1-(4-fluorophenyl)-N-methylcyclopropane-1-carboxamide
• 别名: N-[3-(3,5-dimethyl-1H-pyrazol-1-yl)benzyl]-1-(4-fluorophenyl)-N-methylcyclopropanecarboxamide

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 4.169289
• LogD (pH = 7.4): 4.1705866
• Log P: 4.1706033
• 摩尔折射率: 109.1864 cm^3
• 极化性: 41.69444 Å^3
• 极化表面积: 38.13 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: 0
• Log P: 3.9
• LOG S: -5.28
• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 5