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

• ChemBase编号: 525124
• 分子式: C15H21N5O3
• 平均质量: 319.35894
• 单一同位素质量: 319.16443956
• SMILES: n1(c(cc(n1)C)N)CC(=O)N[C@@H]1[C@H](Cc2onc(c2)C)COC1
• Canonical SMILES: Cc1noc(c1)C[C@@H]1COC[C@@H]1NC(=O)Cn1nc(cc1N)C
• InChI: InChI=1S/C15H21N5O3/c1-9-4-14(16)20(18-9)6-15(21)17-13-8-22-7-11(13)5-12-3-10(2)19-23-12/h3-4,11,13H,5-8,16H2,1-2H3,(H,17,21)/t11-,13+/m1/s1
• InChIKey: DKDHUEAIFPQSQD-YPMHNXCESA-N

名称和登记号

名称

• IUPAC标准名: 2-(5-amino-3-methyl-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-(5-amino-3-methylpyrazol-1-yl)-N-[(3R,4S)-4-[(3-methyl-1,2-oxazol-5-yl)methyl]oxolan-3-yl]acetamide
• 别名: 2-(5-amino-3-methyl-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: 13.064533
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.1163666
• LogD (pH = 7.4): -1.0938065
• Log P: -1.0935104
• 摩尔折射率: 95.0976 cm^3
• 极化性: 31.527426 Å^3
• 极化表面积: 108.2 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: 2
• Log P: -0.91
• LOG S: -2.06
• 极化表面积: 108.2 Å^2
• 可自由旋转的化学键: 5