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

• ChemBase编号: 578178
• 分子式: C20H26N6O
• 平均质量: 366.46004
• 单一同位素质量: 366.21680948
• SMILES: c1(n(nc(n1)Cc1c(OC)cccc1)C1CCN(CC1)C)c1n(ncc1)C
• Canonical SMILES: COc1ccccc1Cc1nn(c(n1)c1ccnn1C)C1CCN(CC1)C
• InChI: InChI=1S/C20H26N6O/c1-24-12-9-16(10-13-24)26-20(17-8-11-21-25(17)2)22-19(23-26)14-15-6-4-5-7-18(15)27-3/h4-8,11,16H,9-10,12-14H2,1-3H3
• InChIKey: KDKYXSFSOLBJIP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.1288322
• LogD (pH = 7.4): 0.5508132
• Log P: 2.0990496
• 摩尔折射率: 139.2786 cm^3
• 极化性: 40.731968 Å^3
• 极化表面积: 61.0 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: 5
• 质子供体: 0
• Log P: 1.87
• LOG S: -2.46
• 极化表面积: 61.0 Å^2
• 可自由旋转的化学键: 5