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

• ChemBase编号: 699810
• 分子式: C19H22FN5O
• 平均质量: 355.4092832
• 单一同位素质量: 355.18083857
• SMILES: n1(ncc(c1)CN(C(=O)CCc1n[nH]c(c1C)C)C)c1ccc(cc1)F
• Canonical SMILES: Fc1ccc(cc1)n1ncc(c1)CN(C(=O)CCc1n[nH]c(c1C)C)C
• InChI: InChI=1S/C19H22FN5O/c1-13-14(2)22-23-18(13)8-9-19(26)24(3)11-15-10-21-25(12-15)17-6-4-16(20)5-7-17/h4-7,10,12H,8-9,11H2,1-3H3,(H,22,23)
• InChIKey: JAQMBKNCSLSXPJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.737235
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.5397782
• LogD (pH = 7.4): 2.540045
• Log P: 2.5400486
• 摩尔折射率: 100.2274 cm^3
• 极化性: 37.406506 Å^3
• 极化表面积: 66.81 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: 2.22
• LOG S: -3.69
• 极化表面积: 66.81 Å^2
• 可自由旋转的化学键: 6