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

• ChemBase编号: 454149
• 分子式: C21H28N6O
• 平均质量: 380.48662
• 单一同位素质量: 380.23245955
• SMILES: c1(n(c(nn1)C1CCN(Cc2c(OCC)cccc2)CC1)C)Cn1nccc1
• Canonical SMILES: CCOc1ccccc1CN1CCC(CC1)c1nnc(n1C)Cn1cccn1
• InChI: InChI=1S/C21H28N6O/c1-3-28-19-8-5-4-7-18(19)15-26-13-9-17(10-14-26)21-24-23-20(25(21)2)16-27-12-6-11-22-27/h4-8,11-12,17H,3,9-10,13-16H2,1-2H3
• InChIKey: LFJCBBRAKJQCAD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2-ethoxyphenyl)methyl]-4-[4-methyl-5-(1H-pyrazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidine
• IUPAC传统名: 1-[(2-ethoxyphenyl)methyl]-4-[4-methyl-5-(pyrazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidine
• 别名: 1-(2-ethoxybenzyl)-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): -0.8050231
• LogD (pH = 7.4): 0.96893597
• Log P: 1.8768002
• 摩尔折射率: 122.9601 cm^3
• 极化性: 41.90599 Å^3
• 极化表面积: 61.0 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.21
• LOG S: -2.85
• 极化表面积: 61.0 Å^2
• 可自由旋转的化学键: 7