[(2S,6S)-4-[3-(pyridin-4-yl)-1H-pyrazole-5-carbonyl]-8-oxa-4-azatricyclo[7.4.0.02,6]trideca-1(9),10,12-trien-6-yl]methanol

• ChemBase编号: 774782
• 分子式: C21H20N4O3
• 平均质量: 376.4085
• 单一同位素质量: 376.15354052
• SMILES: c1(C(=O)N2C[C@H]3[C@@](C2)(COc2c3cccc2)CO)cc(n[nH]1)c1ccncc1
• Canonical SMILES: OC[C@@]12COc3c([C@H]2CN(C1)C(=O)c1[nH]nc(c1)c1ccncc1)cccc3
• InChI: InChI=1S/C21H20N4O3/c26-12-21-11-25(10-16(21)15-3-1-2-4-19(15)28-13-21)20(27)18-9-17(23-24-18)14-5-7-22-8-6-14/h1-9,16,26H,10-13H2,(H,23,24)/t16-,21-/m1/s1
• InChIKey: HWXDFTCYDSQVJX-IIBYNOLFSA-N

名称和登记号

名称

• IUPAC标准名: [(2S,6S)-4-[3-(pyridin-4-yl)-1H-pyrazole-5-carbonyl]-8-oxa-4-azatricyclo[7.4.0.0^2,^6]trideca-1(9),10,12-trien-6-yl]methanol
• IUPAC传统名: [(2S,6S)-4-[5-(pyridin-4-yl)-2H-pyrazole-3-carbonyl]-8-oxa-4-azatricyclo[7.4.0.0^2,^6]trideca-1(9),10,12-trien-6-yl]methanol
• 别名: [(3aS*,9bS*)-2-[(3-pyridin-4-yl-1H-pyrazol-5-yl)carbonyl]-1,2,3,9b-tetrahydrochromeno[3,4-c]pyrrol-3a(4H)-yl]methanol

理论计算性质

JChem

• Acid pKa: 9.308933
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.7487699
• LogD (pH = 7.4): 0.7524321
• Log P: 0.75773805
• 摩尔折射率: 103.8306 cm^3
• 极化性: 40.508125 Å^3
• 极化表面积: 91.34 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: 5
• 质子供体: 2
• Log P: 0.13
• LOG S: -3.37
• 极化表面积: 91.34 Å^2
• 可自由旋转的化学键: 3