1-{[3-(2-fluoro-4-methoxyphenyl)-1H-pyrazol-4-yl]methyl}-4-(1H-1,2,4-triazole-3-carbonyl)piperazine

• ChemBase编号: 704878
• 分子式: C18H20FN7O2
• 平均质量: 385.3955032
• 单一同位素质量: 385.16625114
• SMILES: c1(C(=O)N2CCN(Cc3c(c4c(cc(cc4)OC)F)n[nH]c3)CC2)nc[nH]n1
• Canonical SMILES: COc1ccc(c(c1)F)c1n[nH]cc1CN1CCN(CC1)C(=O)c1n[nH]cn1
• InChI: InChI=1S/C18H20FN7O2/c1-28-13-2-3-14(15(19)8-13)16-12(9-21-23-16)10-25-4-6-26(7-5-25)18(27)17-20-11-22-24-17/h2-3,8-9,11H,4-7,10H2,1H3,(H,21,23)(H,20,22,24)
• InChIKey: NXPXYDLOIZXQET-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[3-(2-fluoro-4-methoxyphenyl)-1H-pyrazol-4-yl]methyl}-4-(1H-1,2,4-triazole-3-carbonyl)piperazine
• IUPAC传统名: 1-{[3-(2-fluoro-4-methoxyphenyl)-1H-pyrazol-4-yl]methyl}-4-(1H-1,2,4-triazole-3-carbonyl)piperazine
• 别名: 1-{[3-(2-fluoro-4-methoxyphenyl)-1H-pyrazol-4-yl]methyl}-4-(1H-1,2,4-triazol-3-ylcarbonyl)piperazine

理论计算性质

JChem

• Acid pKa: 8.228954
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.77094746
• LogD (pH = 7.4): 1.3330785
• Log P: 1.4102144
• 摩尔折射率: 103.2461 cm^3
• 极化性: 38.682343 Å^3
• 极化表面积: 103.03 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: 6
• 质子供体: 2
• Log P: 1.21
• LOG S: -2.3
• 极化表面积: 103.03 Å^2
• 可自由旋转的化学键: 4