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

• ChemBase编号: 564820
• 分子式: C19H22FN5O
• 平均质量: 355.4092832
• 单一同位素质量: 355.18083857
• SMILES: c1(c([nH]nc1)c1ccc(cc1)F)CN(C(=O)CCc1c([nH]nc1C)C)C
• Canonical SMILES: Fc1ccc(cc1)c1[nH]ncc1CN(C(=O)CCc1c(C)n[nH]c1C)C
• InChI: InChI=1S/C19H22FN5O/c1-12-17(13(2)23-22-12)8-9-18(26)25(3)11-15-10-21-24-19(15)14-4-6-16(20)7-5-14/h4-7,10H,8-9,11H2,1-3H3,(H,21,24)(H,22,23)
• InChIKey: FAQIVMZSUXLHMN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.587694
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.0661445
• LogD (pH = 7.4): 2.0696013
• Log P: 2.0696733
• 摩尔折射率: 100.5409 cm^3
• 极化性: 38.064125 Å^3
• 极化表面积: 77.67 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: 2
• Log P: 1.46
• LOG S: -3.03
• 极化表面积: 77.67 Å^2
• 可自由旋转的化学键: 6