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

• ChemBase编号: 781780
• 分子式: C20H22FN5O
• 平均质量: 367.4199832
• 单一同位素质量: 367.18083857
• SMILES: c1(c(c2c(cc(cc2)OC)F)n[nH]c1)CN1CCN(c2ccncc2)CC1
• Canonical SMILES: COc1ccc(c(c1)F)c1n[nH]cc1CN1CCN(CC1)c1ccncc1
• InChI: InChI=1S/C20H22FN5O/c1-27-17-2-3-18(19(21)12-17)20-15(13-23-24-20)14-25-8-10-26(11-9-25)16-4-6-22-7-5-16/h2-7,12-13H,8-11,14H2,1H3,(H,23,24)
• InChIKey: GWOLNRDJNJMFMJ-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-(pyridin-4-yl)piperazine
• IUPAC传统名: 1-{[3-(2-fluoro-4-methoxyphenyl)-1H-pyrazol-4-yl]methyl}-4-(pyridin-4-yl)piperazine
• 别名: 1-{[3-(2-fluoro-4-methoxyphenyl)-1H-pyrazol-4-yl]methyl}-4-(4-pyridinyl)piperazine

理论计算性质

JChem

• Acid pKa: 14.208096
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.11965894
• LogD (pH = 7.4): 1.7268536
• Log P: 2.7575004
• 摩尔折射率: 104.1236 cm^3
• 极化性: 40.08729 Å^3
• 极化表面积: 57.28 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: 1
• Log P: 2.52
• LOG S: -3.36
• 极化表面积: 57.28 Å^2
• 可自由旋转的化学键: 4