N-[(3R,4S)-4-[(3-methyl-1,2-oxazol-5-yl)methyl]oxolan-3-yl]-5-oxo-1-phenyl-2,5-dihydro-1H-pyrazole-3-carboxamide

• ChemBase编号: 451358
• 分子式: C19H20N4O4
• 平均质量: 368.3865
• 单一同位素质量: 368.14845514
• SMILES: c1([nH]n(c(=O)c1)c1ccccc1)C(=O)N[C@@H]1[C@H](Cc2onc(c2)C)COC1
• Canonical SMILES: Cc1noc(c1)C[C@@H]1COC[C@@H]1NC(=O)c1[nH]n(c(=O)c1)c1ccccc1
• InChI: InChI=1S/C19H20N4O4/c1-12-7-15(27-22-12)8-13-10-26-11-17(13)20-19(25)16-9-18(24)23(21-16)14-5-3-2-4-6-14/h2-7,9,13,17,21H,8,10-11H2,1H3,(H,20,25)/t13-,17+/m1/s1
• InChIKey: BKQYQOLXRMYSHB-DYVFJYSZSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3R,4S)-4-[(3-methyl-1,2-oxazol-5-yl)methyl]oxolan-3-yl]-5-oxo-1-phenyl-2,5-dihydro-1H-pyrazole-3-carboxamide
• IUPAC传统名: N-[(3R,4S)-4-[(3-methyl-1,2-oxazol-5-yl)methyl]oxolan-3-yl]-5-oxo-1-phenyl-2H-pyrazole-3-carboxamide
• 别名: N-{(3R*,4S*)-4-[(3-methylisoxazol-5-yl)methyl]tetrahydrofuran-3-yl}-5-oxo-1-phenyl-2,5-dihydro-1H-pyrazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 5.0463777
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.17848465
• LogD (pH = 7.4): -0.8572306
• Log P: 0.3380968
• 摩尔折射率: 109.1276 cm^3
• 极化性: 36.83796 Å^3
• 极化表面积: 96.7 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: 2
• Log P: 0.15
• LOG S: -3.32
• 极化表面积: 102.15 Å^2
• 可自由旋转的化学键: 5