(3aR,6aS)-N-[3-ethyl-4-(4-fluorophenyl)-1-methyl-1H-pyrazol-5-yl]-octahydropyrrolo[3,4-c]pyrrole-2-carboxamide

• ChemBase编号: 534558
• 分子式: C19H24FN5O
• 平均质量: 357.4251632
• 单一同位素质量: 357.19648863
• SMILES: c1(c(c(nn1C)CC)c1ccc(cc1)F)NC(=O)N1C[C@@H]2[C@H](C1)CNC2
• Canonical SMILES: CCc1nn(c(c1c1ccc(cc1)F)NC(=O)N1C[C@@H]2[C@H](C1)CNC2)C
• InChI: InChI=1S/C19H24FN5O/c1-3-16-17(12-4-6-15(20)7-5-12)18(24(2)23-16)22-19(26)25-10-13-8-21-9-14(13)11-25/h4-7,13-14,21H,3,8-11H2,1-2H3,(H,22,26)/t13-,14+
• InChIKey: YUFHBIKNWFBDQP-OKILXGFUSA-N

名称和登记号

名称

• IUPAC标准名: (3aR,6aS)-N-[3-ethyl-4-(4-fluorophenyl)-1-methyl-1H-pyrazol-5-yl]-octahydropyrrolo[3,4-c]pyrrole-2-carboxamide
• IUPAC传统名: (3aR,6aS)-N-[5-ethyl-4-(4-fluorophenyl)-2-methylpyrazol-3-yl]-hexahydro-1H-pyrrolo[3,4-c]pyrrole-2-carboxamide
• 别名: (3aR*,6aS*)-N-[3-ethyl-4-(4-fluorophenyl)-1-methyl-1H-pyrazol-5-yl]hexahydropyrrolo[3,4-c]pyrrole-2(1H)-carboxamide

理论计算性质

Provided by Chembridge

• 可自由旋转的化学键: 3
• 质子受体: 3
• 质子供体: 2
• Log P: 1.98
• LOG S: -3.5
• 极化表面积: 62.19 Å^2

JChem

• 里宾斯基五规则: true
• Acid pKa: 13.100773
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.5871007
• LogD (pH = 7.4): -1.4751554
• Log P: 1.5623775
• 摩尔折射率: 110.4336 cm^3
• 极化性: 38.396423 Å^3
• 极化表面积: 62.19 Å^2
• 可自由旋转的化学键: 3