1-(2,5-dimethylphenyl)-4-{octahydropyrrolo[1,2-a]piperazin-2-ylmethyl}-3-phenyl-1H-pyrazole

• ChemBase编号: 860971
• 分子式: C25H30N4
• 平均质量: 386.5325
• 单一同位素质量: 386.24704698
• SMILES: n1(nc(c(c1)CN1CC2N(CC1)CCC2)c1ccccc1)c1c(ccc(c1)C)C
• Canonical SMILES: Cc1ccc(c(c1)n1cc(c(n1)c1ccccc1)CN1CCN2C(C1)CCC2)C
• InChI: InChI=1S/C25H30N4/c1-19-10-11-20(2)24(15-19)29-17-22(25(26-29)21-7-4-3-5-8-21)16-27-13-14-28-12-6-9-23(28)18-27/h3-5,7-8,10-11,15,17,23H,6,9,12-14,16,18H2,1-2H3
• InChIKey: AIXXHXRYNMQZRT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2,5-dimethylphenyl)-4-{octahydropyrrolo[1,2-a]piperazin-2-ylmethyl}-3-phenyl-1H-pyrazole
• IUPAC传统名: 1-(2,5-dimethylphenyl)-4-{hexahydro-1H-pyrrolo[1,2-a]piperazin-2-ylmethyl}-3-phenylpyrazole
• 别名: 2-{[1-(2,5-dimethylphenyl)-3-phenyl-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): 1.9482645
• LogD (pH = 7.4): 3.0863845
• Log P: 5.3730636
• 摩尔折射率: 121.0703 cm^3
• 极化性: 48.361015 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