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

• ChemBase编号: 685285
• 分子式: C20H26N6
• 平均质量: 350.46064
• 单一同位素质量: 350.22189486
• SMILES: n1(nc(cc1C)C)c1cc(CN2CC(c3nc(n[nH]3)C)CCC2)ccc1
• Canonical SMILES: Cc1n[nH]c(n1)C1CCCN(C1)Cc1cccc(c1)n1nc(cc1C)C
• InChI: InChI=1S/C20H26N6/c1-14-10-15(2)26(24-14)19-8-4-6-17(11-19)12-25-9-5-7-18(13-25)20-21-16(3)22-23-20/h4,6,8,10-11,18H,5,7,9,12-13H2,1-3H3,(H,21,22,23)
• InChIKey: OYWHGEVKXDQXQM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.442839
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.17479105
• LogD (pH = 7.4): 1.5308418
• Log P: 2.842321
• 摩尔折射率: 106.2724 cm^3
• 极化性: 39.981983 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: 2.47
• LOG S: -2.86
• 极化表面积: 62.63 Å^2
• 可自由旋转的化学键: 4