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

• ChemBase编号: 479580
• 分子式: C20H27N7
• 平均质量: 365.47528
• 单一同位素质量: 365.2327939
• SMILES: n1(nc(cc1C)C)c1cc(CN2CCN(CCn3ncnc3)CC2)ccc1
• Canonical SMILES: Cc1nn(c(c1)C)c1cccc(c1)CN1CCN(CC1)CCn1cncn1
• InChI: InChI=1S/C20H27N7/c1-17-12-18(2)27(23-17)20-5-3-4-19(13-20)14-25-8-6-24(7-9-25)10-11-26-16-21-15-22-26/h3-5,12-13,15-16H,6-11,14H2,1-2H3
• InChIKey: OYRLCNDSEHPGBX-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}-4-[2-(1H-1,2,4-triazol-1-yl)ethyl]piperazine
• IUPAC传统名: 1-{[3-(3,5-dimethylpyrazol-1-yl)phenyl]methyl}-4-[2-(1,2,4-triazol-1-yl)ethyl]piperazine
• 别名: 1-[3-(3,5-dimethyl-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: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.8422743
• LogD (pH = 7.4): 0.9315164
• Log P: 1.7215735
• 摩尔折射率: 120.9202 cm^3
• 极化性: 41.58707 Å^3
• 极化表面积: 55.01 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.97
• LOG S: -1.69
• 极化表面积: 55.01 Å^2
• 可自由旋转的化学键: 6