({2-[4-(2-methylphenyl)piperazin-1-yl]pyridin-3-yl}methyl)[1-(1H-1,2,4-triazol-1-yl)propan-2-yl]amine

• ChemBase编号: 581532
• 分子式: C22H29N7
• 平均质量: 391.51256
• 单一同位素质量: 391.24844396
• SMILES: c1(N2CCN(c3c(C)cccc3)CC2)c(CNC(Cn2ncnc2)C)cccn1
• Canonical SMILES: CC(Cn1cncn1)NCc1cccnc1N1CCN(CC1)c1ccccc1C
• InChI: InChI=1S/C22H29N7/c1-18-6-3-4-8-21(18)27-10-12-28(13-11-27)22-20(7-5-9-24-22)14-25-19(2)15-29-17-23-16-26-29/h3-9,16-17,19,25H,10-15H2,1-2H3
• InChIKey: QMLWZLJPQMFRMD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ({2-[4-(2-methylphenyl)piperazin-1-yl]pyridin-3-yl}methyl)[1-(1H-1,2,4-triazol-1-yl)propan-2-yl]amine
• IUPAC传统名: ({2-[4-(2-methylphenyl)piperazin-1-yl]pyridin-3-yl}methyl)[1-(1,2,4-triazol-1-yl)propan-2-yl]amine
• 别名: ({2-[4-(2-methylphenyl)piperazin-1-yl]pyridin-3-yl}methyl)[1-methyl-2-(1H-1,2,4-triazol-1-yl)ethyl]amine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.46245784
• LogD (pH = 7.4): 2.208434
• Log P: 3.2277212
• 摩尔折射率: 130.0663 cm^3
• 极化性: 44.03686 Å^3
• 极化表面积: 62.11 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.81
• LOG S: -2.59
• 极化表面积: 62.11 Å^2
• 可自由旋转的化学键: 7