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

• ChemBase编号: 630880
• 分子式: C19H25N7O
• 平均质量: 367.4481
• 单一同位素质量: 367.21205846
• SMILES: c1(c(n2nccc2)ccc(c1)OC)CN1CCN(CCn2ncnc2)CC1
• Canonical SMILES: COc1ccc(c(c1)CN1CCN(CC1)CCn1ncnc1)n1cccn1
• InChI: InChI=1S/C19H25N7O/c1-27-18-3-4-19(26-6-2-5-21-26)17(13-18)14-24-9-7-23(8-10-24)11-12-25-16-20-15-22-25/h2-6,13,15-16H,7-12,14H2,1H3
• InChIKey: XUPFPQNJUCYYRC-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-[2-(1H-1,2,4-triazol-1-yl)ethyl]piperazine
• IUPAC传统名: 1-{[5-methoxy-2-(pyrazol-1-yl)phenyl]methyl}-4-[2-(1,2,4-triazol-1-yl)ethyl]piperazine
• 别名: 1-[5-methoxy-2-(1H-pyrazol-1-yl)benzyl]-4-[2-(1H-1,2,4-triazol-1-yl)ethyl]piperazine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -1.1686306
• LogD (pH = 7.4): 0.58711815
• Log P: 1.2329707
• 摩尔折射率: 117.6422 cm^3
• 极化性: 40.57149 Å^3
• 极化表面积: 64.24 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: -0.03
• LOG S: -2.15
• 极化表面积: 64.24 Å^2
• 可自由旋转的化学键: 7