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

• ChemBase编号: 546962
• 分子式: C24H27FN4O
• 平均质量: 406.4957832
• 单一同位素质量: 406.21688972
• SMILES: c1(c(nn(c1)c1ccccc1)c1c(cc(cc1)OC)F)CN1CC2N(CC1)CCC2
• Canonical SMILES: COc1ccc(c(c1)F)c1nn(cc1CN1CCN2C(C1)CCC2)c1ccccc1
• InChI: InChI=1S/C24H27FN4O/c1-30-21-9-10-22(23(25)14-21)24-18(16-29(26-24)19-6-3-2-4-7-19)15-27-12-13-28-11-5-8-20(28)17-27/h2-4,6-7,9-10,14,16,20H,5,8,11-13,15,17H2,1H3
• InChIKey: FONMVGHTTJLKOH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.9071825
• LogD (pH = 7.4): 2.047878
• Log P: 4.3312516
• 摩尔折射率: 117.6675 cm^3
• 极化性: 46.875088 Å^3
• 极化表面积: 33.53 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 4.77
• LOG S: -3.56
• 极化表面积: 33.53 Å^2
• 可自由旋转的化学键: 4