1-{[1-(3,4-dimethylphenyl)-1H-pyrazol-4-yl]methyl}-4-[(4-methyl-4H-1,2,4-triazol-3-yl)methyl]piperidine

• ChemBase编号: 522378
• 分子式: C21H28N6
• 平均质量: 364.48722
• 单一同位素质量: 364.23754493
• SMILES: n1(ncc(c1)CN1CCC(Cc2n(cnn2)C)CC1)c1cc(c(cc1)C)C
• Canonical SMILES: Cc1ccc(cc1C)n1ncc(c1)CN1CCC(CC1)Cc1nncn1C
• InChI: InChI=1S/C21H28N6/c1-16-4-5-20(10-17(16)2)27-14-19(12-23-27)13-26-8-6-18(7-9-26)11-21-24-22-15-25(21)3/h4-5,10,12,14-15,18H,6-9,11,13H2,1-3H3
• InChIKey: ZEGKTYYVPLCOQW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.053774994
• LogD (pH = 7.4): 1.8272225
• Log P: 2.7534266
• 摩尔折射率: 111.9245 cm^3
• 极化性: 41.838524 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: 2.5
• LOG S: -2.99
• 极化表面积: 51.77 Å^2
• 可自由旋转的化学键: 5