4-[(3aS,6aS)-1-methyl-octahydropyrrolo[3,4-b]pyrrole-5-carbonyl]-1-(4-fluorophenyl)-3,5-dimethyl-1H-pyrazole

• ChemBase编号: 429304
• 分子式: C19H23FN4O
• 平均质量: 342.4105232
• 单一同位素质量: 342.1855896
• SMILES: c1(c(n(nc1C)c1ccc(cc1)F)C)C(=O)N1C[C@@H]2[C@H](C1)CCN2C
• Canonical SMILES: Fc1ccc(cc1)n1nc(c(c1C)C(=O)N1C[C@@H]2[C@H](C1)CCN2C)C
• InChI: InChI=1S/C19H23FN4O/c1-12-18(13(2)24(21-12)16-6-4-15(20)5-7-16)19(25)23-10-14-8-9-22(3)17(14)11-23/h4-7,14,17H,8-11H2,1-3H3/t14-,17+/m0/s1
• InChIKey: GRSROYPYFCHLFX-WMLDXEAASA-N

名称和登记号

名称

• IUPAC标准名: 4-[(3aS,6aS)-1-methyl-octahydropyrrolo[3,4-b]pyrrole-5-carbonyl]-1-(4-fluorophenyl)-3,5-dimethyl-1H-pyrazole
• IUPAC传统名: 4-[(3aS,6aS)-1-methyl-hexahydropyrrolo[3,4-b]pyrrole-5-carbonyl]-1-(4-fluorophenyl)-3,5-dimethylpyrazole
• 别名: (3aS,6aS)-5-{[1-(4-fluorophenyl)-3,5-dimethyl-1H-pyrazol-4-yl]carbonyl}-1-methyloctahydropyrrolo[3,4-b]pyrrole

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.94396406
• LogD (pH = 7.4): 0.82575935
• Log P: 1.8033272
• 摩尔折射率: 96.5196 cm^3
• 极化性: 36.385166 Å^3
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.74
• LOG S: -3.18
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 2