N-{[1-(4-fluorophenyl)-3,5-dimethyl-1H-pyrazol-4-yl]methyl}-2-(1H-pyrazol-1-yl)butanamide

• ChemBase编号: 656371
• 分子式: C19H22FN5O
• 平均质量: 355.4092832
• 单一同位素质量: 355.18083857
• SMILES: n1(nc(c(c1C)CNC(=O)C(n1nccc1)CC)C)c1ccc(cc1)F
• Canonical SMILES: CCC(n1cccn1)C(=O)NCc1c(C)nn(c1C)c1ccc(cc1)F
• InChI: InChI=1S/C19H22FN5O/c1-4-18(24-11-5-10-22-24)19(26)21-12-17-13(2)23-25(14(17)3)16-8-6-15(20)7-9-16/h5-11,18H,4,12H2,1-3H3,(H,21,26)
• InChIKey: BGIAHMVZARLUIZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.520762
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.6701024
• LogD (pH = 7.4): 2.6710222
• Log P: 2.6710343
• 摩尔折射率: 109.7147 cm^3
• 极化性: 37.40495 Å^3
• 极化表面积: 64.74 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: 2.68
• LOG S: -4.08
• 极化表面积: 64.74 Å^2
• 可自由旋转的化学键: 6