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

• ChemBase编号: 579699
• 分子式: C20H27N7
• 平均质量: 365.47528
• 单一同位素质量: 365.2327939
• SMILES: n1(c2n(nc(c2)C)C)c(nnc1)CN1CCN(c2c(c(ccc2)C)C)CC1
• Canonical SMILES: Cc1cc(n(n1)C)n1cnnc1CN1CCN(CC1)c1cccc(c1C)C
• InChI: InChI=1S/C20H27N7/c1-15-6-5-7-18(17(15)3)26-10-8-25(9-11-26)13-19-22-21-14-27(19)20-12-16(2)23-24(20)4/h5-7,12,14H,8-11,13H2,1-4H3
• InChIKey: XJCQPIHETYCQQZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[4-(1,3-dimethyl-1H-pyrazol-5-yl)-4H-1,2,4-triazol-3-yl]methyl}-4-(2,3-dimethylphenyl)piperazine
• IUPAC传统名: 1-(2,3-dimethylphenyl)-4-{[4-(2,5-dimethylpyrazol-3-yl)-1,2,4-triazol-3-yl]methyl}piperazine
• 别名: 1-(2,3-dimethylphenyl)-4-{[4-(1,3-dimethyl-1H-pyrazol-5-yl)-4H-1,2,4-triazol-3-yl]methyl}piperazine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.7137214
• LogD (pH = 7.4): 2.192956
• Log P: 2.2041256
• 摩尔折射率: 131.4715 cm^3
• 极化性: 40.448303 Å^3
• 极化表面积: 55.01 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: 0
• Log P: 2.85
• LOG S: -3.29
• 极化表面积: 55.01 Å^2
• 可自由旋转的化学键: 4