1-{[2,4-dimethyl-6-(1H-pyrazol-1-yl)phenyl]methyl}-3-(1H-pyrazol-5-yl)piperidine

• ChemBase编号: 502939
• 分子式: C20H25N5
• 平均质量: 335.446
• 单一同位素质量: 335.21099583
• SMILES: c1(c(n2nccc2)cc(cc1C)C)CN1CC(c2[nH]ncc2)CCC1
• Canonical SMILES: Cc1cc(C)c(c(c1)n1cccn1)CN1CCCC(C1)c1[nH]ncc1
• InChI: InChI=1S/C20H25N5/c1-15-11-16(2)18(20(12-15)25-10-4-7-22-25)14-24-9-3-5-17(13-24)19-6-8-21-23-19/h4,6-8,10-12,17H,3,5,9,13-14H2,1-2H3,(H,21,23)
• InChIKey: WCLDWJKTRADDMZ-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}-3-(1H-pyrazol-5-yl)piperidine
• IUPAC传统名: 1-{[2,4-dimethyl-6-(pyrazol-1-yl)phenyl]methyl}-3-(2H-pyrazol-3-yl)piperidine
• 别名: 1-[2,4-dimethyl-6-(1H-pyrazol-1-yl)benzyl]-3-(1H-pyrazol-5-yl)piperidine

理论计算性质

JChem

• Acid pKa: 14.365506
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.083875634
• LogD (pH = 7.4): 1.3121622
• Log P: 3.4862812
• 摩尔折射率: 103.3735 cm^3
• 极化性: 39.12304 Å^3
• 极化表面积: 49.74 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: 3
• 质子供体: 1
• Log P: 3.17
• LOG S: -3.35
• 极化表面积: 49.74 Å^2
• 可自由旋转的化学键: 4