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

• ChemBase编号: 657622
• 分子式: C20H17FN6O
• 平均质量: 376.3869832
• 单一同位素质量: 376.14478741
• SMILES: c1(c(n[nH]c1)c1ccc(cc1)F)CN(C(=O)c1c(c2nc[nH]n2)cccc1)C
• Canonical SMILES: Fc1ccc(cc1)c1n[nH]cc1CN(C(=O)c1ccccc1c1nc[nH]n1)C
• InChI: InChI=1S/C20H17FN6O/c1-27(11-14-10-23-25-18(14)13-6-8-15(21)9-7-13)20(28)17-5-3-2-4-16(17)19-22-12-24-26-19/h2-10,12H,11H2,1H3,(H,23,25)(H,22,24,26)
• InChIKey: LBYBUCYSQPYICW-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-1,2,4-triazol-3-yl)benzamide
• IUPAC传统名: N-{[3-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}-N-methyl-2-(1H-1,2,4-triazol-3-yl)benzamide
• 别名: N-{[3-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}-N-methyl-2-(1H-1,2,4-triazol-3-yl)benzamide

理论计算性质

JChem

• Acid pKa: 8.823652
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.435548
• LogD (pH = 7.4): 3.42014
• Log P: 3.4359112
• 摩尔折射率: 116.483 cm^3
• 极化性: 40.041725 Å^3
• 极化表面积: 90.56 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: 4
• 质子供体: 2
• Log P: 1.09
• LOG S: -2.88
• 极化表面积: 90.56 Å^2
• 可自由旋转的化学键: 5