4-{[(3aR,6aS)-5-methyl-octahydropyrrolo[3,4-c]pyrrol-2-yl]methyl}-3-(3-methylphenyl)-1-(4-methylphenyl)-1H-pyrazole

• ChemBase编号: 766181
• 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)CN1C[C@H]2[C@@H](C1)CN(C2)C
• Canonical SMILES: CN1C[C@@H]2[C@H](C1)CN(C2)Cc1cn(nc1c1cccc(c1)C)c1ccc(cc1)C
• InChI: InChI=1S/C25H30N4/c1-18-7-9-24(10-8-18)29-17-23(25(26-29)20-6-4-5-19(2)11-20)16-28-14-21-12-27(3)13-22(21)15-28/h4-11,17,21-22H,12-16H2,1-3H3/t21-,22+
• InChIKey: DSFPUIOZUCJPMG-SZPZYZBQSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[(3aR,6aS)-5-methyl-octahydropyrrolo[3,4-c]pyrrol-2-yl]methyl}-3-(3-methylphenyl)-1-(4-methylphenyl)-1H-pyrazole
• IUPAC传统名: 4-{[(3aR,6aS)-5-methyl-hexahydropyrrolo[3,4-c]pyrrol-2-yl]methyl}-3-(3-methylphenyl)-1-(4-methylphenyl)pyrazole
• 别名: (3aR*,6aS*)-2-methyl-5-{[3-(3-methylphenyl)-1-(4-methylphenyl)-1H-pyrazol-4-yl]methyl}octahydropyrrolo[3,4-c]pyrrole

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.79776454
• LogD (pH = 7.4): 1.6800034
• Log P: 4.6332026
• 摩尔折射率: 121.4185 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: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 4.43
• LOG S: -4.79
• 极化表面积: 24.3 Å^2
• 可自由旋转的化学键: 4