3-(3-methylphenyl)-1-(4-methylphenyl)-4-{octahydropyrrolo[1,2-a]piperazin-2-ylmethyl}-1H-pyrazole

• ChemBase编号: 750356
• 分子式: C25H30N4
• 平均质量: 386.5325
• 单一同位素质量: 386.24704698
• SMILES: c1(c(nn(c1)c1ccc(cc1)C)c1cc(ccc1)C)CN1CC2N(CC1)CCC2
• Canonical SMILES: Cc1cccc(c1)c1nn(cc1CN1CCN2C(C1)CCC2)c1ccc(cc1)C
• InChI: InChI=1S/C25H30N4/c1-19-8-10-23(11-9-19)29-17-22(25(26-29)21-6-3-5-20(2)15-21)16-27-13-14-28-12-4-7-24(28)18-27/h3,5-6,8-11,15,17,24H,4,7,12-14,16,18H2,1-2H3
• InChIKey: YDWDHCHUQIVPJL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3-methylphenyl)-1-(4-methylphenyl)-4-{octahydropyrrolo[1,2-a]piperazin-2-ylmethyl}-1H-pyrazole
• IUPAC传统名: 4-{hexahydro-1H-pyrrolo[1,2-a]piperazin-2-ylmethyl}-3-(3-methylphenyl)-1-(4-methylphenyl)pyrazole
• 别名: 2-{[3-(3-methylphenyl)-1-(4-methylphenyl)-1H-pyrazol-4-yl]methyl}octahydropyrrolo[1,2-a]pyrazine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.9482471
• LogD (pH = 7.4): 3.0862916
• Log P: 5.3730636
• 摩尔折射率: 121.0703 cm^3
• 极化性: 48.35985 Å^3
• 极化表面积: 24.3 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 4.27
• LOG S: -4.66
• 极化表面积: 24.3 Å^2
• 可自由旋转的化学键: 4