4-{[1-benzyl-5-(1-methyl-1H-pyrazol-5-yl)-1H-1,2,4-triazol-3-yl]methyl}-1-methylpiperidine

• ChemBase编号: 507868
• 分子式: C20H26N6
• 平均质量: 350.46064
• 单一同位素质量: 350.22189486
• SMILES: c1(n(nc(n1)CC1CCN(CC1)C)Cc1ccccc1)c1n(ncc1)C
• Canonical SMILES: CN1CCC(CC1)Cc1nn(c(n1)c1ccnn1C)Cc1ccccc1
• InChI: InChI=1S/C20H26N6/c1-24-12-9-16(10-13-24)14-19-22-20(18-8-11-21-25(18)2)26(23-19)15-17-6-4-3-5-7-17/h3-8,11,16H,9-10,12-15H2,1-2H3
• InChIKey: KCDZXRHRHYIGFZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.41715315
• LogD (pH = 7.4): 1.2704321
• Log P: 2.7963881
• 摩尔折射率: 137.5564 cm^3
• 极化性: 40.06536 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: 2.23
• LOG S: -2.65
• 极化表面积: 51.77 Å^2
• 可自由旋转的化学键: 5