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

• ChemBase编号: 368996
• 分子式: C19H20N4O3
• 平均质量: 352.3871
• 单一同位素质量: 352.15354052
• SMILES: c1(cn(nc1)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)c1cnn(c1)c1ccccc1
• InChI: InChI=1S/C19H20N4O3/c1-13-7-17(26-22-13)8-14-11-25-12-18(14)21-19(24)15-9-20-23(10-15)16-5-3-2-4-6-16/h2-7,9-10,14,18H,8,11-12H2,1H3,(H,21,24)/t14-,18+/m1/s1
• InChIKey: KXCNMMKVXOVCHK-KDOFPFPSSA-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]-1-phenyl-1H-pyrazole-4-carboxamide
• IUPAC传统名: N-[(3R,4S)-4-[(3-methyl-1,2-oxazol-5-yl)methyl]oxolan-3-yl]-1-phenylpyrazole-4-carboxamide
• 别名: N-{(3R*,4S*)-4-[(3-methylisoxazol-5-yl)methyl]tetrahydrofuran-3-yl}-1-phenyl-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 13.384377
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.3523017
• LogD (pH = 7.4): 1.352312
• Log P: 1.3523124
• 摩尔折射率: 97.1823 cm^3
• 极化性: 36.76757 Å^3
• 极化表面积: 82.18 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: 1
• Log P: 1.38
• LOG S: -2.95
• 极化表面积: 82.18 Å^2
• 可自由旋转的化学键: 5