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

• ChemBase编号: 739571
• 分子式: C21H20N4O3
• 平均质量: 376.4085
• 单一同位素质量: 376.15354052
• SMILES: c1(C(=O)N2Cc3c(c(cc(c3)c3cnccc3)O)OCC2)cc(n[nH]1)C1CC1
• Canonical SMILES: Oc1cc(cc2c1OCCN(C2)C(=O)c1[nH]nc(c1)C1CC1)c1cccnc1
• InChI: InChI=1S/C21H20N4O3/c26-19-9-15(14-2-1-5-22-11-14)8-16-12-25(6-7-28-20(16)19)21(27)18-10-17(23-24-18)13-3-4-13/h1-2,5,8-11,13,26H,3-4,6-7,12H2,(H,23,24)
• InChIKey: KEHSZZLEIXLRQK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(3-cyclopropyl-1H-pyrazole-5-carbonyl)-7-(pyridin-3-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol
• IUPAC传统名: 4-(5-cyclopropyl-2H-pyrazole-3-carbonyl)-7-(pyridin-3-yl)-3,5-dihydro-2H-1,4-benzoxazepin-9-ol
• 别名: 4-[(3-cyclopropyl-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: 9.33791
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.8683329
• LogD (pH = 7.4): 1.9221171
• Log P: 1.9278543
• 摩尔折射率: 104.5524 cm^3
• 极化性: 40.40504 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: 0.29
• LOG S: -3.5
• 极化表面积: 91.34 Å^2
• 可自由旋转的化学键: 3