1-[(4-methoxyphenyl)methyl]-4-[4-methyl-5-(1H-pyrazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidine

• ChemBase编号: 592530
• 分子式: C20H26N6O
• 平均质量: 366.46004
• 单一同位素质量: 366.21680948
• SMILES: c1(n(c(nn1)C1CCN(Cc2ccc(cc2)OC)CC1)C)Cn1nccc1
• Canonical SMILES: COc1ccc(cc1)CN1CCC(CC1)c1nnc(n1C)Cn1cccn1
• InChI: InChI=1S/C20H26N6O/c1-24-19(15-26-11-3-10-21-26)22-23-20(24)17-8-12-25(13-9-17)14-16-4-6-18(27-2)7-5-16/h3-7,10-11,17H,8-9,12-15H2,1-2H3
• InChIKey: XSPVQEKHXGGHKT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(4-methoxyphenyl)methyl]-4-[4-methyl-5-(1H-pyrazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidine
• IUPAC传统名: 1-[(4-methoxyphenyl)methyl]-4-[4-methyl-5-(pyrazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidine
• 别名: 1-(4-methoxybenzyl)-4-[4-methyl-5-(1H-pyrazol-1-ylmethyl)-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): -1.3215266
• LogD (pH = 7.4): 0.4367313
• Log P: 1.5199922
• 摩尔折射率: 118.2115 cm^3
• 极化性: 40.065056 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: 5
• 质子供体: 0
• Log P: 1.67
• LOG S: -2.29
• 极化表面积: 61.0 Å^2
• 可自由旋转的化学键: 6