4-{1H,4H,5H,6H-cyclopenta[c]pyrazole-3-carbonyl}-7-(pyridin-3-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol

• ChemBase编号: 826325
• 分子式: C21H20N4O3
• 平均质量: 376.4085
• 单一同位素质量: 376.15354052
• SMILES: c1(n[nH]c2c1CCC2)C(=O)N1Cc2c(c(cc(c2)c2cnccc2)O)OCC1
• Canonical SMILES: Oc1cc(cc2c1OCCN(C2)C(=O)c1n[nH]c2c1CCC2)c1cccnc1
• InChI: InChI=1S/C21H20N4O3/c26-18-10-14(13-3-2-6-22-11-13)9-15-12-25(7-8-28-20(15)18)21(27)19-16-4-1-5-17(16)23-24-19/h2-3,6,9-11,26H,1,4-5,7-8,12H2,(H,23,24)
• InChIKey: LECYTPIUXZLNTF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{1H,4H,5H,6H-cyclopenta[c]pyrazole-3-carbonyl}-7-(pyridin-3-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol
• IUPAC传统名: 4-{1H,4H,5H,6H-cyclopenta[c]pyrazole-3-carbonyl}-7-(pyridin-3-yl)-3,5-dihydro-2H-1,4-benzoxazepin-9-ol
• 别名: 7-pyridin-3-yl-4-(1,4,5,6-tetrahydrocyclopenta[c]pyrazol-3-ylcarbonyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol

理论计算性质

JChem

• Acid pKa: 9.601256
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.1949077
• LogD (pH = 7.4): 2.2507968
• Log P: 2.2543163
• 摩尔折射率: 105.2249 cm^3
• 极化性: 40.33152 Å^3
• 极化表面积: 91.34 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.36
• LOG S: -2.25
• 极化表面积: 91.34 Å^2
• 可自由旋转的化学键: 2