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

• ChemBase编号: 765589
• 分子式: C20H24FN5O
• 平均质量: 369.4358632
• 单一同位素质量: 369.19648863
• SMILES: n1(ncc(c1)CN(C(=O)CCCn1nc(cc1C)C)C)c1ccc(cc1)F
• Canonical SMILES: Fc1ccc(cc1)n1ncc(c1)CN(C(=O)CCCn1nc(cc1C)C)C
• InChI: InChI=1S/C20H24FN5O/c1-15-11-16(2)25(23-15)10-4-5-20(27)24(3)13-17-12-22-26(14-17)19-8-6-18(21)7-9-19/h6-9,11-12,14H,4-5,10,13H2,1-3H3
• InChIKey: SBHLZOJNPPYRNM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.3260047
• LogD (pH = 7.4): 2.3290586
• Log P: 2.3290977
• 摩尔折射率: 115.0479 cm^3
• 极化性: 39.242733 Å^3
• 极化表面积: 55.95 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.37
• LOG S: -3.92
• 极化表面积: 55.95 Å^2
• 可自由旋转的化学键: 7