1-{1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl}-2-(2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)ethan-1-one

• ChemBase编号: 708251
• 分子式: C17H20N4O2
• 平均质量: 312.3663
• 单一同位素质量: 312.1586259
• SMILES: c12c([nH]nc2)CCN(C(=O)CN2Cc3c(OCC2)cccc3)C1
• Canonical SMILES: O=C(N1CCc2c(C1)cn[nH]2)CN1CCOc2c(C1)cccc2
• InChI: InChI=1S/C17H20N4O2/c22-17(21-6-5-15-14(11-21)9-18-19-15)12-20-7-8-23-16-4-2-1-3-13(16)10-20/h1-4,9H,5-8,10-12H2,(H,18,19)
• InChIKey: DLCVNSXRSZMWLK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl}-2-(2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)ethan-1-one
• IUPAC传统名: 2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-1-{1H,4H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl}ethanone
• 别名: 4-[2-oxo-2-(1,4,6,7-tetrahydro-5H-pyrazolo[4,3-c]pyridin-5-yl)ethyl]-2,3,4,5-tetrahydro-1,4-benzoxazepine

理论计算性质

JChem

• Acid pKa: 12.975948
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.52056056
• LogD (pH = 7.4): 0.41871282
• Log P: 0.46368447
• 摩尔折射率: 88.3926 cm^3
• 极化性: 33.412827 Å^3
• 极化表面积: 61.46 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: 4
• 质子供体: 1
• Log P: 0.91
• LOG S: -2.25
• 极化表面积: 61.46 Å^2
• 可自由旋转的化学键: 2