N-[(2R,4R,6S)-2-(4-chlorophenyl)-6-{pyrazolo[1,5-a]pyrimidin-3-yl}oxan-4-yl]acetamide

• ChemBase编号: 734805
• 分子式: C19H19ClN4O2
• 平均质量: 370.83276
• 单一同位素质量: 370.11965355
• SMILES: c1(c2n(nc1)cccn2)[C@H]1O[C@H](C[C@H](C1)NC(=O)C)c1ccc(cc1)Cl
• Canonical SMILES: CC(=O)N[C@@H]1C[C@@H](O[C@@H](C1)c1cnn2c1nccc2)c1ccc(cc1)Cl
• InChI: InChI=1S/C19H19ClN4O2/c1-12(25)23-15-9-17(13-3-5-14(20)6-4-13)26-18(10-15)16-11-22-24-8-2-7-21-19(16)24/h2-8,11,15,17-18H,9-10H2,1H3,(H,23,25)/t15-,17-,18+/m1/s1
• InChIKey: ZOTXNYAGKJVLSO-NXHRZFHOSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2R,4R,6S)-2-(4-chlorophenyl)-6-{pyrazolo[1,5-a]pyrimidin-3-yl}oxan-4-yl]acetamide
• IUPAC传统名: N-[(2R,4R,6S)-2-(4-chlorophenyl)-6-{pyrazolo[1,5-a]pyrimidin-3-yl}oxan-4-yl]acetamide
• 别名: N-[(2R*,4R*,6S*)-2-(4-chlorophenyl)-6-pyrazolo[1,5-a]pyrimidin-3-yltetrahydro-2H-pyran-4-yl]acetamide

理论计算性质

JChem

• Acid pKa: 14.540091
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.0068114
• LogD (pH = 7.4): 2.0068254
• Log P: 2.0068257
• 摩尔折射率: 108.9241 cm^3
• 极化性: 37.92337 Å^3
• 极化表面积: 68.52 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.21
• LOG S: -2.94
• 极化表面积: 68.52 Å^2
• 可自由旋转的化学键: 3