2-(4-ethyl-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: 654724
• 分子式: C18H26N4O3
• 平均质量: 346.42404
• 单一同位素质量: 346.20049071
• SMILES: n1(nc(c(c1C)CC)C)CC(=O)N[C@@H]1[C@H](Cc2onc(c2)C)COC1
• Canonical SMILES: CCc1c(C)nn(c1C)CC(=O)N[C@H]1COC[C@H]1Cc1onc(c1)C
• InChI: InChI=1S/C18H26N4O3/c1-5-16-12(3)20-22(13(16)4)8-18(23)19-17-10-24-9-14(17)7-15-6-11(2)21-25-15/h6,14,17H,5,7-10H2,1-4H3,(H,19,23)/t14-,17+/m1/s1
• InChIKey: HFZSCXFSVQCFQU-PBHICJAKSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-ethyl-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-ethyl-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-ethyl-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

• Acid pKa: 13.273763
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.80152285
• LogD (pH = 7.4): 0.8036483
• Log P: 0.80367595
• 摩尔折射率: 105.9358 cm^3
• 极化性: 35.712654 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: 1.16
• LOG S: -2.72
• 极化表面积: 82.18 Å^2
• 可自由旋转的化学键: 6