1-{4-[5-methyl-6-(4H-1,2,4-triazol-4-yl)pyridin-3-yl]phenyl}-4-(propan-2-yl)piperazine

• ChemBase编号: 642500
• 分子式: C21H26N6
• 平均质量: 362.47134
• 单一同位素质量: 362.22189486
• SMILES: n1(c2ncc(cc2C)c2ccc(N3CCN(CC3)C(C)C)cc2)cnnc1
• Canonical SMILES: CC(N1CCN(CC1)c1ccc(cc1)c1cnc(c(c1)C)n1cnnc1)C
• InChI: InChI=1S/C21H26N6/c1-16(2)25-8-10-26(11-9-25)20-6-4-18(5-7-20)19-12-17(3)21(22-13-19)27-14-23-24-15-27/h4-7,12-16H,8-11H2,1-3H3
• InChIKey: LFJSWXNUDSWNOO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{4-[5-methyl-6-(4H-1,2,4-triazol-4-yl)pyridin-3-yl]phenyl}-4-(propan-2-yl)piperazine
• IUPAC传统名: 1-isopropyl-4-{4-[5-methyl-6-(1,2,4-triazol-4-yl)pyridin-3-yl]phenyl}piperazine
• 别名: 1-isopropyl-4-{4-[5-methyl-6-(4H-1,2,4-triazol-4-yl)pyridin-3-yl]phenyl}piperazine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.20083277
• LogD (pH = 7.4): 1.9716874
• Log P: 3.0419369
• 摩尔折射率: 122.2027 cm^3
• 极化性: 42.529087 Å^3
• 极化表面积: 50.08 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: 2.71
• LOG S: -3.15
• 极化表面积: 50.08 Å^2
• 可自由旋转的化学键: 4