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

• ChemBase编号: 773707
• 分子式: C22H26N4O3
• 平均质量: 394.46684
• 单一同位素质量: 394.20049071
• SMILES: n1(nc(c(c1C)CC(=O)N[C@@H]1[C@H](Cc2onc(c2)C)COC1)C)c1ccccc1
• Canonical SMILES: O=C(Cc1c(C)nn(c1C)c1ccccc1)N[C@H]1COC[C@H]1Cc1onc(c1)C
• InChI: InChI=1S/C22H26N4O3/c1-14-9-19(29-25-14)10-17-12-28-13-21(17)23-22(27)11-20-15(2)24-26(16(20)3)18-7-5-4-6-8-18/h4-9,17,21H,10-13H2,1-3H3,(H,23,27)/t17-,21+/m1/s1
• InChIKey: SVLHAJHXYZUVDT-UTKZUKDTSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.972772
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.6625022
• LogD (pH = 7.4): 1.6633979
• Log P: 1.6634094
• 摩尔折射率: 110.9749 cm^3
• 极化性: 42.331684 Å^3
• 极化表面积: 82.18 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.56
• LOG S: -3.41
• 极化表面积: 82.18 Å^2
• 可自由旋转的化学键: 6