1-[(3-methylphenyl)methyl]-4-[6-(4H-1,2,4-triazol-4-yl)pyridine-3-carbonyl]piperazine

• ChemBase编号: 598827
• 分子式: C20H22N6O
• 平均质量: 362.42828
• 单一同位素质量: 362.18550935
• SMILES: n1(c2ncc(C(=O)N3CCN(Cc4cc(ccc4)C)CC3)cc2)cnnc1
• Canonical SMILES: Cc1cccc(c1)CN1CCN(CC1)C(=O)c1ccc(nc1)n1cnnc1
• InChI: InChI=1S/C20H22N6O/c1-16-3-2-4-17(11-16)13-24-7-9-25(10-8-24)20(27)18-5-6-19(21-12-18)26-14-22-23-15-26/h2-6,11-12,14-15H,7-10,13H2,1H3
• InChIKey: BXGORXUEJHQXBI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3-methylphenyl)methyl]-4-[6-(4H-1,2,4-triazol-4-yl)pyridine-3-carbonyl]piperazine
• IUPAC传统名: 1-[(3-methylphenyl)methyl]-4-[6-(1,2,4-triazol-4-yl)pyridine-3-carbonyl]piperazine
• 别名: 1-(3-methylbenzyl)-4-{[6-(4H-1,2,4-triazol-4-yl)pyridin-3-yl]carbonyl}piperazine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.0885373
• LogD (pH = 7.4): 1.4077988
• Log P: 1.5357503
• 摩尔折射率: 116.9549 cm^3
• 极化性: 39.163105 Å^3
• 极化表面积: 67.15 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.02
• LOG S: -2.71
• 极化表面积: 67.15 Å^2
• 可自由旋转的化学键: 4