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

• ChemBase编号: 776862
• 分子式: C19H26N8
• 平均质量: 366.46334
• 单一同位素质量: 366.22804287
• SMILES: n1(c(nc(n1)Cn1ncnc1)c1ccc(N2CCN(CC2)C)cc1)C(C)C
• Canonical SMILES: CC(n1nc(nc1c1ccc(cc1)N1CCN(CC1)C)Cn1ncnc1)C
• InChI: InChI=1S/C19H26N8/c1-15(2)27-19(22-18(23-27)12-26-14-20-13-21-26)16-4-6-17(7-5-16)25-10-8-24(3)9-11-25/h4-7,13-15H,8-12H2,1-3H3
• InChIKey: HIERFMXXXNFPFV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.012250434
• LogD (pH = 7.4): 1.7505805
• Log P: 2.29759
• 摩尔折射率: 141.084 cm^3
• 极化性: 40.383564 Å^3
• 极化表面积: 67.9 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: 1.67
• LOG S: -2.29
• 极化表面积: 67.9 Å^2
• 可自由旋转的化学键: 5