1-{[2,4-dimethyl-6-(1H-pyrazol-1-yl)phenyl]methyl}-4-(4-methyl-4H-1,2,4-triazol-3-yl)piperidine

• ChemBase编号: 642715
• 分子式: C20H26N6
• 平均质量: 350.46064
• 单一同位素质量: 350.22189486
• SMILES: c1(c(n2nccc2)cc(cc1C)C)CN1CCC(c2n(cnn2)C)CC1
• Canonical SMILES: Cc1cc(C)c(c(c1)n1cccn1)CN1CCC(CC1)c1nncn1C
• InChI: InChI=1S/C20H26N6/c1-15-11-16(2)18(19(12-15)26-8-4-7-22-26)13-25-9-5-17(6-10-25)20-23-21-14-24(20)3/h4,7-8,11-12,14,17H,5-6,9-10,13H2,1-3H3
• InChIKey: KMSFXSSAMDLXII-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[2,4-dimethyl-6-(1H-pyrazol-1-yl)phenyl]methyl}-4-(4-methyl-4H-1,2,4-triazol-3-yl)piperidine
• IUPAC传统名: 1-{[2,4-dimethyl-6-(pyrazol-1-yl)phenyl]methyl}-4-(4-methyl-1,2,4-triazol-3-yl)piperidine
• 别名: 1-[2,4-dimethyl-6-(1H-pyrazol-1-yl)benzyl]-4-(4-methyl-4H-1,2,4-triazol-3-yl)piperidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.69582456
• LogD (pH = 7.4): 0.83369523
• Log P: 2.564825
• 摩尔折射率: 107.3494 cm^3
• 极化性: 39.99658 Å^3
• 极化表面积: 51.77 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: 0
• Log P: 2.23
• LOG S: -2.65
• 极化表面积: 51.77 Å^2
• 可自由旋转的化学键: 4