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

• ChemBase编号: 727356
• 分子式: C18H22N6
• 平均质量: 322.40748
• 单一同位素质量: 322.19059473
• SMILES: n1(nccc1)c1cc(c(CN2CCC(c3nnc[nH]3)CC2)cc1)C
• Canonical SMILES: Cc1cc(ccc1CN1CCC(CC1)c1nnc[nH]1)n1cccn1
• InChI: InChI=1S/C18H22N6/c1-14-11-17(24-8-2-7-21-24)4-3-16(14)12-23-9-5-15(6-10-23)18-19-13-20-22-18/h2-4,7-8,11,13,15H,5-6,9-10,12H2,1H3,(H,19,20,22)
• InChIKey: VREAVCWXHFVQJQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.780131
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.41894
• LogD (pH = 7.4): 0.12752564
• Log P: 1.7082328
• 摩尔折射率: 97.4115 cm^3
• 极化性: 36.468018 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: 1.65
• LOG S: -1.95
• 极化表面积: 62.63 Å^2
• 可自由旋转的化学键: 4