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

• ChemBase编号: 601980
• 分子式: C17H24N4O3
• 平均质量: 332.39746
• 单一同位素质量: 332.18484065
• SMILES: c1(C(=O)N[C@@H]2[C@H](Cc3onc(c3)C)COC2)c(nn(c1C)CC)C
• Canonical SMILES: CCn1nc(c(c1C)C(=O)N[C@H]1COC[C@H]1Cc1onc(c1)C)C
• InChI: InChI=1S/C17H24N4O3/c1-5-21-12(4)16(11(3)19-21)17(22)18-15-9-23-8-13(15)7-14-6-10(2)20-24-14/h6,13,15H,5,7-9H2,1-4H3,(H,18,22)/t13-,15+/m1/s1
• InChIKey: ANOZGKYTMPSWAN-HIFRSBDPSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.918121
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.3816278
• LogD (pH = 7.4): 0.3820875
• Log P: 0.38209346
• 摩尔折射率: 102.2138 cm^3
• 极化性: 33.676888 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: 0.89
• LOG S: -2.38
• 极化表面积: 82.18 Å^2
• 可自由旋转的化学键: 5