1-methyl-4-{5-[2-(1-methyl-1H-pyrazol-4-yl)ethyl]-3-phenyl-1H-1,2,4-triazol-1-yl}piperidine

• ChemBase编号: 621191
• 分子式: C20H26N6
• 平均质量: 350.46064
• 单一同位素质量: 350.22189486
• SMILES: n1n(c(nc1c1ccccc1)CCc1cn(nc1)C)C1CCN(CC1)C
• Canonical SMILES: CN1CCC(CC1)n1nc(nc1CCc1cnn(c1)C)c1ccccc1
• InChI: InChI=1S/C20H26N6/c1-24-12-10-18(11-13-24)26-19(9-8-16-14-21-25(2)15-16)22-20(23-26)17-6-4-3-5-7-17/h3-7,14-15,18H,8-13H2,1-2H3
• InChIKey: RPIRIZZYWUDVJX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-4-{5-[2-(1-methyl-1H-pyrazol-4-yl)ethyl]-3-phenyl-1H-1,2,4-triazol-1-yl}piperidine
• IUPAC传统名: 1-methyl-4-{5-[2-(1-methylpyrazol-4-yl)ethyl]-3-phenyl-1,2,4-triazol-1-yl}piperidine
• 别名: 1-methyl-4-{5-[2-(1-methyl-1H-pyrazol-4-yl)ethyl]-3-phenyl-1H-1,2,4-triazol-1-yl}piperidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.33547783
• LogD (pH = 7.4): 1.3713415
• Log P: 2.8397455
• 摩尔折射率: 137.6647 cm^3
• 极化性: 39.98918 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: 4
• 质子供体: 0
• Log P: 2.57
• LOG S: -2.94
• 极化表面积: 51.77 Å^2
• 可自由旋转的化学键: 5