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

• ChemBase编号: 582003
• 分子式: C19H24N6
• 平均质量: 336.43406
• 单一同位素质量: 336.2062448
• SMILES: c1(c(n2nccc2)cc(cc1C)C)CN1CC(c2nnc[nH]2)CCC1
• Canonical SMILES: Cc1cc(C)c(c(c1)n1cccn1)CN1CCCC(C1)c1[nH]cnn1
• InChI: InChI=1S/C19H24N6/c1-14-9-15(2)17(18(10-14)25-8-4-6-22-25)12-24-7-3-5-16(11-24)19-20-13-21-23-19/h4,6,8-10,13,16H,3,5,7,11-12H2,1-2H3,(H,20,21,23)
• InChIKey: HNMFPFNBTREGTC-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-(4H-1,2,4-triazol-3-yl)piperidine
• IUPAC传统名: 1-{[2,4-dimethyl-6-(pyrazol-1-yl)phenyl]methyl}-3-(4H-1,2,4-triazol-3-yl)piperidine
• 别名: 1-[2,4-dimethyl-6-(1H-pyrazol-1-yl)benzyl]-3-(4H-1,2,4-triazol-3-yl)piperidine

理论计算性质

JChem

• Acid pKa: 10.7113085
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.841299
• LogD (pH = 7.4): 0.56188154
• Log P: 2.310816
• 摩尔折射率: 102.2987 cm^3
• 极化性: 38.234318 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: 2.21
• LOG S: -2.53
• 极化表面积: 62.63 Å^2
• 可自由旋转的化学键: 4