5-{[1-benzyl-3-(morpholine-4-carbonyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]methyl}quinoline

• ChemBase编号: 544657
• 分子式: C28H29N5O2
• 平均质量: 467.56216
• 单一同位素质量: 467.23212519
• SMILES: c1(c2c(n(n1)Cc1ccccc1)CCN(C2)Cc1c2c(nccc2)ccc1)C(=O)N1CCOCC1
• Canonical SMILES: O=C(c1nn(c2c1CN(CC2)Cc1cccc2c1cccn2)Cc1ccccc1)N1CCOCC1
• InChI: InChI=1S/C28H29N5O2/c34-28(32-14-16-35-17-15-32)27-24-20-31(19-22-8-4-10-25-23(22)9-5-12-29-25)13-11-26(24)33(30-27)18-21-6-2-1-3-7-21/h1-10,12H,11,13-20H2
• InChIKey: NXDZNFKJXUPLNA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{[1-benzyl-3-(morpholine-4-carbonyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]methyl}quinoline
• IUPAC传统名: 5-{[1-benzyl-3-(morpholine-4-carbonyl)-4H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]methyl}quinoline
• 别名: 5-{[1-benzyl-3-(4-morpholinylcarbonyl)-1,4,6,7-tetrahydro-5H-pyrazolo[4,3-c]pyridin-5-yl]methyl}quinoline

理论计算性质

Provided by Chembridge

• 可自由旋转的化学键: 5
• 质子受体: 6
• 质子供体: 0
• Log P: 2.71
• LOG S: -3.83
• 极化表面积: 63.49 Å^2

JChem

• 里宾斯基五规则: true
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.1193651
• LogD (pH = 7.4): 2.7714956
• Log P: 3.145634
• 摩尔折射率: 147.5224 cm^3
• 极化性: 52.95994 Å^3
• 极化表面积: 63.49 Å^2
• 可自由旋转的化学键: 5