N-[(3S,7S,8aS)-3-(hydroxymethyl)-1,4-dioxo-octahydropyrrolo[1,2-a]piperazin-7-yl]-1-phenyl-5-(trifluoromethyl)-1H-pyrazole-4-carboxamide

• ChemBase编号: 525819
• 分子式: C19H18F3N5O4
• 平均质量: 437.3725296
• 单一同位素质量: 437.13108874
• SMILES: c1(c(C(=O)N[C@@H]2CN3C(=O)[C@@H](NC(=O)[C@@H]3C2)CO)cnn1c1ccccc1)C(F)(F)F
• Canonical SMILES: OC[C@@H]1NC(=O)[C@H]2N(C1=O)C[C@H](C2)NC(=O)c1cnn(c1C(F)(F)F)c1ccccc1
• InChI: InChI=1S/C19H18F3N5O4/c20-19(21,22)15-12(7-23-27(15)11-4-2-1-3-5-11)16(29)24-10-6-14-17(30)25-13(9-28)18(31)26(14)8-10/h1-5,7,10,13-14,28H,6,8-9H2,(H,24,29)(H,25,30)/t10-,13-,14-/m0/s1
• InChIKey: LZOLYWZDQQLGCA-BPNCWPANSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3S,7S,8aS)-3-(hydroxymethyl)-1,4-dioxo-octahydropyrrolo[1,2-a]piperazin-7-yl]-1-phenyl-5-(trifluoromethyl)-1H-pyrazole-4-carboxamide
• IUPAC传统名: N-[(3S,7S,8aS)-3-(hydroxymethyl)-1,4-dioxo-hexahydropyrrolo[1,2-a]piperazin-7-yl]-1-phenyl-5-(trifluoromethyl)pyrazole-4-carboxamide
• 别名: N-[(3S,7S,8aS)-3-(hydroxymethyl)-1,4-dioxooctahydropyrrolo[1,2-a]pyrazin-7-yl]-1-phenyl-5-(trifluoromethyl)-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 8.882318
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -0.5453339
• LogD (pH = 7.4): -0.5576183
• Log P: -0.54517263
• 摩尔折射率: 101.1302 cm^3
• 极化性: 37.899563 Å^3
• 极化表面积: 116.56 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: 6
• 质子供体: 3
• Log P: -0.23
• LOG S: -2.83
• 极化表面积: 116.56 Å^2
• 可自由旋转的化学键: 4