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

• ChemBase编号: 476732
• 分子式: C23H30N6
• 平均质量: 390.5245
• 单一同位素质量: 390.25319499
• SMILES: c1(N2CCN(c3c(C)cccc3)CC2)c(CNC(Cn2nccc2)C)cccn1
• Canonical SMILES: CC(Cn1cccn1)NCc1cccnc1N1CCN(CC1)c1ccccc1C
• InChI: InChI=1S/C23H30N6/c1-19-7-3-4-9-22(19)27-13-15-28(16-14-27)23-21(8-5-10-24-23)17-25-20(2)18-29-12-6-11-26-29/h3-12,20,25H,13-18H2,1-2H3
• InChIKey: MMDJEDYNDWNLKY-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-pyrazol-1-yl)propan-2-yl]amine
• IUPAC传统名: ({2-[4-(2-methylphenyl)piperazin-1-yl]pyridin-3-yl}methyl)[1-(pyrazol-1-yl)propan-2-yl]amine
• 别名: ({2-[4-(2-methylphenyl)piperazin-1-yl]pyridin-3-yl}methyl)[1-methyl-2-(1H-pyrazol-1-yl)ethyl]amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.0924214
• LogD (pH = 7.4): 2.8187346
• Log P: 3.9142408
• 摩尔折射率: 130.8922 cm^3
• 极化性: 44.930023 Å^3
• 极化表面积: 49.22 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: 3
• 质子供体: 1
• Log P: 2.89
• LOG S: -3.51
• 极化表面积: 49.22 Å^2
• 可自由旋转的化学键: 7