N-[(1,3-dimethyl-1H-pyrazol-5-yl)methyl]-1-(4-fluorophenyl)-2,2-dimethylcyclopropane-1-carboxamide

• ChemBase编号: 587417
• 分子式: C18H22FN3O
• 平均质量: 315.3851832
• 单一同位素质量: 315.17469056
• SMILES: C1(C(C1)(C)C)(C(=O)NCc1n(nc(c1)C)C)c1ccc(cc1)F
• Canonical SMILES: Fc1ccc(cc1)C1(CC1(C)C)C(=O)NCc1cc(nn1C)C
• InChI: InChI=1S/C18H22FN3O/c1-12-9-15(22(4)21-12)10-20-16(23)18(11-17(18,2)3)13-5-7-14(19)8-6-13/h5-9H,10-11H2,1-4H3,(H,20,23)
• InChIKey: WPKMJWAOMKEHPH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1,3-dimethyl-1H-pyrazol-5-yl)methyl]-1-(4-fluorophenyl)-2,2-dimethylcyclopropane-1-carboxamide
• IUPAC传统名: N-[(2,5-dimethylpyrazol-3-yl)methyl]-1-(4-fluorophenyl)-2,2-dimethylcyclopropane-1-carboxamide
• 别名: N-[(1,3-dimethyl-1H-pyrazol-5-yl)methyl]-1-(4-fluorophenyl)-2,2-dimethylcyclopropanecarboxamide

理论计算性质

JChem

• Acid pKa: 13.415946
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.595627
• LogD (pH = 7.4): 2.596464
• Log P: 2.596475
• 摩尔折射率: 98.5829 cm^3
• 极化性: 33.280388 Å^3
• 极化表面积: 46.92 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 2.24
• LOG S: -3.41
• 极化表面积: 46.92 Å^2
• 可自由旋转的化学键: 4