1-[1-benzyl-3-(morpholine-4-carbonyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]-2-(2-chlorophenyl)ethan-1-one

• ChemBase编号: 336402
• 分子式: C26H27ClN4O3
• 平均质量: 478.97058
• 单一同位素质量: 478.17716842
• SMILES: c1(c2c(n(n1)Cc1ccccc1)CCN(C2)C(=O)Cc1c(Cl)cccc1)C(=O)N1CCOCC1
• Canonical SMILES: O=C(N1CCc2c(C1)c(nn2Cc1ccccc1)C(=O)N1CCOCC1)Cc1ccccc1Cl
• InChI: InChI=1S/C26H27ClN4O3/c27-22-9-5-4-8-20(22)16-24(32)30-11-10-23-21(18-30)25(26(33)29-12-14-34-15-13-29)28-31(23)17-19-6-2-1-3-7-19/h1-9H,10-18H2
• InChIKey: SXHNPQYXNSCEKI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[1-benzyl-3-(morpholine-4-carbonyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]-2-(2-chlorophenyl)ethan-1-one
• IUPAC传统名: 1-[1-benzyl-3-(morpholine-4-carbonyl)-4H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]-2-(2-chlorophenyl)ethanone
• 别名: 1-benzyl-5-[(2-chlorophenyl)acetyl]-3-(4-morpholinylcarbonyl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine

理论计算性质

Provided by Chembridge

• 可自由旋转的化学键: 5
• 质子受体: 5
• 质子供体: 0
• Log P: 3.89
• LOG S: -4.7
• 极化表面积: 67.67 Å^2

JChem

• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.9287844
• LogD (pH = 7.4): 2.928785
• Log P: 2.928785
• 摩尔折射率: 142.7864 cm^3
• 极化性: 49.825565 Å^3
• 极化表面积: 67.67 Å^2
• 可自由旋转的化学键: 5