N-[(3R,4S)-4-[(3-methyl-1,2-oxazol-5-yl)methyl]oxolan-3-yl]pyrazolo[1,5-a]pyrimidine-2-carboxamide

• ChemBase编号: 424351
• 分子式: C16H17N5O3
• 平均质量: 327.33788
• 单一同位素质量: 327.13313943
• SMILES: c1(nn2c(c1)nccc2)C(=O)N[C@@H]1[C@H](Cc2onc(c2)C)COC1
• Canonical SMILES: Cc1noc(c1)C[C@@H]1COC[C@@H]1NC(=O)c1nn2c(c1)nccc2
• InChI: InChI=1S/C16H17N5O3/c1-10-5-12(24-20-10)6-11-8-23-9-14(11)18-16(22)13-7-15-17-3-2-4-21(15)19-13/h2-5,7,11,14H,6,8-9H2,1H3,(H,18,22)/t11-,14+/m1/s1
• InChIKey: VBYABDWGMRDCHP-RISCZKNCSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.99011
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.33206537
• LogD (pH = 7.4): 0.33207092
• Log P: 0.3320711
• 摩尔折射率: 96.1642 cm^3
• 极化性: 31.837656 Å^3
• 极化表面积: 94.55 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: -0.84
• LOG S: -2.18
• 极化表面积: 94.55 Å^2
• 可自由旋转的化学键: 4