1-{[3-(2-fluoro-4-methoxyphenyl)-1-phenyl-1H-pyrazol-4-yl]methyl}-3-(4-methyl-4H-1,2,4-triazol-3-yl)piperidine

• ChemBase编号: 552426
• 分子式: C25H27FN6O
• 平均质量: 446.5198832
• 单一同位素质量: 446.22303773
• SMILES: c1(c(nn(c1)c1ccccc1)c1c(cc(cc1)OC)F)CN1CC(c2n(cnn2)C)CCC1
• Canonical SMILES: COc1ccc(c(c1)F)c1nn(cc1CN1CCCC(C1)c1nncn1C)c1ccccc1
• InChI: InChI=1S/C25H27FN6O/c1-30-17-27-28-25(30)18-7-6-12-31(14-18)15-19-16-32(20-8-4-3-5-9-20)29-24(19)22-11-10-21(33-2)13-23(22)26/h3-5,8-11,13,16-18H,6-7,12,14-15H2,1-2H3
• InChIKey: KBGYUKYIDNUKJG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[3-(2-fluoro-4-methoxyphenyl)-1-phenyl-1H-pyrazol-4-yl]methyl}-3-(4-methyl-4H-1,2,4-triazol-3-yl)piperidine
• IUPAC传统名: 1-{[3-(2-fluoro-4-methoxyphenyl)-1-phenylpyrazol-4-yl]methyl}-3-(4-methyl-1,2,4-triazol-3-yl)piperidine
• 别名: 1-{[3-(2-fluoro-4-methoxyphenyl)-1-phenyl-1H-pyrazol-4-yl]methyl}-3-(4-methyl-4H-1,2,4-triazol-3-yl)piperidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.775021
• LogD (pH = 7.4): 2.5115643
• Log P: 3.711996
• 摩尔折射率: 128.5568 cm^3
• 极化性: 49.58204 Å^3
• 极化表面积: 61.0 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 3.21
• LOG S: -5.73
• 极化表面积: 61.0 Å^2
• 可自由旋转的化学键: 5