N-{[3-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}-N-methyl-2-(1H-pyrazol-1-yl)benzamide

• ChemBase编号: 666418
• 分子式: C21H18FN5O
• 平均质量: 375.3989232
• 单一同位素质量: 375.14953844
• SMILES: c1(c(n[nH]c1)c1ccc(cc1)F)CN(C(=O)c1c(n2nccc2)cccc1)C
• Canonical SMILES: Fc1ccc(cc1)c1n[nH]cc1CN(C(=O)c1ccccc1n1cccn1)C
• InChI: InChI=1S/C21H18FN5O/c1-26(14-16-13-23-25-20(16)15-7-9-17(22)10-8-15)21(28)18-5-2-3-6-19(18)27-12-4-11-24-27/h2-13H,14H2,1H3,(H,23,25)
• InChIKey: PCMPNAHXVMJMNV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.496703
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.5613136
• LogD (pH = 7.4): 3.561489
• Log P: 3.5614915
• 摩尔折射率: 106.5721 cm^3
• 极化性: 40.91834 Å^3
• 极化表面积: 66.81 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.47
• LOG S: -4.05
• 极化表面积: 66.81 Å^2
• 可自由旋转的化学键: 5