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

• ChemBase编号: 747874
• 分子式: C18H24N4O4
• 平均质量: 360.40756
• 单一同位素质量: 360.17975527
• SMILES: n1(nc(c(c1C)C(=O)C)C)CC(=O)N[C@@H]1[C@H](Cc2onc(c2)C)COC1
• Canonical SMILES: O=C(Cn1nc(c(c1C)C(=O)C)C)N[C@H]1COC[C@H]1Cc1onc(c1)C
• InChI: InChI=1S/C18H24N4O4/c1-10-5-15(26-21-10)6-14-8-25-9-16(14)19-17(24)7-22-12(3)18(13(4)23)11(2)20-22/h5,14,16H,6-9H2,1-4H3,(H,19,24)/t14-,16+/m1/s1
• InChIKey: SETXBKBPPNGKTE-ZBFHGGJFSA-N

名称和登记号

名称

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

理论计算性质

JChem

• LogD (pH = 5.5): -0.5971945
• LogD (pH = 7.4): -0.59667414
• Log P: -0.5966666
• 摩尔折射率: 106.6964 cm^3
• 极化性: 35.895092 Å^3
• 极化表面积: 99.25 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 13.029699
• 质子受体: 5
• 质子供体: 1

Provided by Chembridge

• Log P: 0.03
• LOG S: -3.16
• 极化表面积: 99.25 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 6
• 质子供体: 1