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

• ChemBase编号: 691928
• 分子式: C20H26N6
• 平均质量: 350.46064
• 单一同位素质量: 350.22189486
• SMILES: c1(c(c2c(ccc(c2)C)C)n[nH]c1)CN1CCC(c2n(cnn2)C)CC1
• Canonical SMILES: Cc1ccc(c(c1)c1n[nH]cc1CN1CCC(CC1)c1nncn1C)C
• InChI: InChI=1S/C20H26N6/c1-14-4-5-15(2)18(10-14)19-17(11-21-23-19)12-26-8-6-16(7-9-26)20-24-22-13-25(20)3/h4-5,10-11,13,16H,6-9,12H2,1-3H3,(H,21,23)
• InChIKey: SEEFGISJXDIBLA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.486646
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.20085719
• LogD (pH = 7.4): 1.5085313
• Log P: 2.8162663
• 摩尔折射率: 107.4393 cm^3
• 极化性: 40.68573 Å^3
• 极化表面积: 62.63 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: 4
• 质子供体: 1
• Log P: 2.34
• LOG S: -2.75
• 极化表面积: 62.63 Å^2
• 可自由旋转的化学键: 4