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

• ChemBase编号: 499718
• 分子式: C24H34N4
• 平均质量: 378.55356
• 单一同位素质量: 378.27834711
• SMILES: c1(c(nn(c1)C)c1ccc(cc1)C1CCCCC1)CN1CC2N(CC1)CCC2
• Canonical SMILES: Cn1cc(c(n1)c1ccc(cc1)C1CCCCC1)CN1CCN2C(C1)CCC2
• InChI: InChI=1S/C24H34N4/c1-26-16-22(17-27-14-15-28-13-5-8-23(28)18-27)24(25-26)21-11-9-20(10-12-21)19-6-3-2-4-7-19/h9-12,16,19,23H,2-8,13-15,17-18H2,1H3
• InChIKey: RAKZBNWMXMGCTE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4-cyclohexylphenyl)-1-methyl-4-{octahydropyrrolo[1,2-a]piperazin-2-ylmethyl}-1H-pyrazole
• IUPAC传统名: 3-(4-cyclohexylphenyl)-4-{hexahydro-1H-pyrrolo[1,2-a]piperazin-2-ylmethyl}-1-methylpyrazole
• 别名: 2-{[3-(4-cyclohexylphenyl)-1-methyl-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): 1.3751458
• LogD (pH = 7.4): 2.4984436
• Log P: 4.8032517
• 摩尔折射率: 127.7212 cm^3
• 极化性: 46.49392 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: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.92
• LOG S: -4.3
• 极化表面积: 24.3 Å^2
• 可自由旋转的化学键: 4