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

• ChemBase编号: 484363
• 分子式: C20H22N4O3
• 平均质量: 366.41368
• 单一同位素质量: 366.16919058
• SMILES: c1(nn(c(c1)c1ccccc1)C)C(=O)N[C@@H]1[C@H](Cc2onc(c2)C)COC1
• Canonical SMILES: Cc1noc(c1)C[C@@H]1COC[C@@H]1NC(=O)c1nn(c(c1)c1ccccc1)C
• InChI: InChI=1S/C20H22N4O3/c1-13-8-16(27-23-13)9-15-11-26-12-18(15)21-20(25)17-10-19(24(2)22-17)14-6-4-3-5-7-14/h3-8,10,15,18H,9,11-12H2,1-2H3,(H,21,25)/t15-,18+/m1/s1
• InChIKey: UMJFVAYBFGUJLN-QAPCUYQASA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.326817
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.6474242
• LogD (pH = 7.4): 1.6474307
• Log P: 1.6474308
• 摩尔折射率: 112.3657 cm^3
• 极化性: 39.191795 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: 0.72
• LOG S: -2.49
• 极化表面积: 82.18 Å^2
• 可自由旋转的化学键: 5