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

• ChemBase编号: 652672
• 分子式: C25H27FN6
• 平均质量: 430.5204832
• 单一同位素质量: 430.22812311
• SMILES: c1(c(nn(c1)c1cc(ccc1)C)c1cc(F)ccc1)CN1CC(c2n(cnn2)C)CCC1
• Canonical SMILES: Fc1cccc(c1)c1nn(cc1CN1CCCC(C1)c1nncn1C)c1cccc(c1)C
• InChI: InChI=1S/C25H27FN6/c1-18-6-3-10-23(12-18)32-16-21(24(29-32)19-7-4-9-22(26)13-19)15-31-11-5-8-20(14-31)25-28-27-17-30(25)2/h3-4,6-7,9-10,12-13,16-17,20H,5,8,11,14-15H2,1-2H3
• InChIKey: VVVKUNWFEDGICD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[3-(3-fluorophenyl)-1-(3-methylphenyl)-1H-pyrazol-4-yl]methyl}-3-(4-methyl-4H-1,2,4-triazol-3-yl)piperidine
• IUPAC传统名: 1-{[3-(3-fluorophenyl)-1-(3-methylphenyl)pyrazol-4-yl]methyl}-3-(4-methyl-1,2,4-triazol-3-yl)piperidine
• 别名: 1-{[3-(3-fluorophenyl)-1-(3-methylphenyl)-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: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.2143002
• LogD (pH = 7.4): 2.8358715
• Log P: 4.383089
• 摩尔折射率: 127.1348 cm^3
• 极化性: 48.83699 Å^3
• 极化表面积: 51.77 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: 0
• Log P: 3.66
• LOG S: -6.47
• 极化表面积: 51.77 Å^2
• 可自由旋转的化学键: 5