4-[3-(propan-2-yl)-1H-pyrazole-5-carbonyl]-7-(pyridin-3-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol

• ChemBase编号: 393513
• 分子式: C21H22N4O3
• 平均质量: 378.42438
• 单一同位素质量: 378.16919058
• SMILES: c1(C(=O)N2Cc3c(c(cc(c3)c3cnccc3)O)OCC2)cc(n[nH]1)C(C)C
• Canonical SMILES: Oc1cc(cc2c1OCCN(C2)C(=O)c1[nH]nc(c1)C(C)C)c1cccnc1
• InChI: InChI=1S/C21H22N4O3/c1-13(2)17-10-18(24-23-17)21(27)25-6-7-28-20-16(12-25)8-15(9-19(20)26)14-4-3-5-22-11-14/h3-5,8-11,13,26H,6-7,12H2,1-2H3,(H,23,24)
• InChIKey: POSDDZJGMOOLPY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[3-(propan-2-yl)-1H-pyrazole-5-carbonyl]-7-(pyridin-3-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol
• IUPAC传统名: 4-(5-isopropyl-2H-pyrazole-3-carbonyl)-7-(pyridin-3-yl)-3,5-dihydro-2H-1,4-benzoxazepin-9-ol
• 别名: 4-[(3-isopropyl-1H-pyrazol-5-yl)carbonyl]-7-pyridin-3-yl-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol

理论计算性质

JChem

• Acid pKa: 9.353609
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.3320498
• LogD (pH = 7.4): 2.3860154
• Log P: 2.39158
• 摩尔折射率: 106.3546 cm^3
• 极化性: 41.132385 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: 0.58
• LOG S: -2.45
• 极化表面积: 91.34 Å^2
• 可自由旋转的化学键: 3