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

• ChemBase编号: 856600
• 分子式: C18H22N6O
• 平均质量: 338.40688
• 单一同位素质量: 338.18550935
• SMILES: c1(c(n2nccc2)ccc(c1)OC)CN1CCC(c2nnc[nH]2)CC1
• Canonical SMILES: COc1ccc(c(c1)CN1CCC(CC1)c1nnc[nH]1)n1cccn1
• InChI: InChI=1S/C18H22N6O/c1-25-16-3-4-17(24-8-2-7-21-24)15(11-16)12-23-9-5-14(6-10-23)18-19-13-20-22-18/h2-4,7-8,11,13-14H,5-6,9-10,12H2,1H3,(H,19,20,22)
• InChIKey: GFJZQNUUGDTQTF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.984934
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.790839
• LogD (pH = 7.4): -0.07398994
• Log P: 1.156635
• 摩尔折射率: 98.8335 cm^3
• 极化性: 37.214005 Å^3
• 极化表面积: 71.86 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.11
• LOG S: -1.61
• 极化表面积: 71.86 Å^2
• 可自由旋转的化学键: 5