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

• ChemBase编号: 379187
• 分子式: C20H27N7
• 平均质量: 365.47528
• 单一同位素质量: 365.2327939
• SMILES: n1(n2cnnc2)c(cc(c1C)CN1CCN(Cc2ncccc2C)CC1)C
• Canonical SMILES: Cc1cccnc1CN1CCN(CC1)Cc1cc(n(c1C)n1cnnc1)C
• InChI: InChI=1S/C20H27N7/c1-16-5-4-6-21-20(16)13-25-9-7-24(8-10-25)12-19-11-17(2)27(18(19)3)26-14-22-23-15-26/h4-6,11,14-15H,7-10,12-13H2,1-3H3
• InChIKey: UVWQXRTTWRLSJC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.8987927
• LogD (pH = 7.4): -0.15656757
• Log P: 0.33937934
• 摩尔折射率: 113.1341 cm^3
• 极化性: 40.90199 Å^3
• 极化表面积: 55.01 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: 0
• Log P: 0.99
• LOG S: -0.4
• 极化表面积: 55.01 Å^2
• 可自由旋转的化学键: 5