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

• ChemBase编号: 770395
• 分子式: C25H28N6O
• 平均质量: 428.52942
• 单一同位素质量: 428.23245955
• SMILES: c1(c(nn(c1)c1ccccc1)c1cc(OC)ccc1)CN1CC(c2n(cnn2)C)CCC1
• Canonical SMILES: COc1cccc(c1)c1nn(cc1CN1CCCC(C1)c1nncn1C)c1ccccc1
• InChI: InChI=1S/C25H28N6O/c1-29-18-26-27-25(29)20-9-7-13-30(15-20)16-21-17-31(22-10-4-3-5-11-22)28-24(21)19-8-6-12-23(14-19)32-2/h3-6,8,10-12,14,17-18,20H,7,9,13,15-16H2,1-2H3
• InChIKey: WYLJRLMTFUZIFM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[3-(3-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-(3-methoxyphenyl)-1-phenylpyrazol-4-yl]methyl}-3-(4-methyl-1,2,4-triazol-3-yl)piperidine
• 别名: 1-{[3-(3-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): 0.37505582
• LogD (pH = 7.4): 1.9751004
• Log P: 3.5692942
• 摩尔折射率: 128.3404 cm^3
• 极化性: 49.966473 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: 2.97
• LOG S: -5.25
• 极化表面积: 61.0 Å^2
• 可自由旋转的化学键: 5