6-{[1-benzyl-3-(morpholine-4-carbonyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]methyl}-1-methyl-1,2,3,4-tetrahydroquinoline

• ChemBase编号: 562120
• 分子式: C29H35N5O2
• 平均质量: 485.6205
• 单一同位素质量: 485.27907539
• SMILES: c1(c2c(n(n1)Cc1ccccc1)CCN(C2)Cc1cc2c(N(CCC2)C)cc1)C(=O)N1CCOCC1
• Canonical SMILES: O=C(c1nn(c2c1CN(CC2)Cc1ccc2c(c1)CCCN2C)Cc1ccccc1)N1CCOCC1
• InChI: InChI=1S/C29H35N5O2/c1-31-12-5-8-24-18-23(9-10-26(24)31)19-32-13-11-27-25(21-32)28(29(35)33-14-16-36-17-15-33)30-34(27)20-22-6-3-2-4-7-22/h2-4,6-7,9-10,18H,5,8,11-17,19-21H2,1H3
• InChIKey: VGAWABNJCWQEMX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-{[1-benzyl-3-(morpholine-4-carbonyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]methyl}-1-methyl-1,2,3,4-tetrahydroquinoline
• IUPAC传统名: 6-{[1-benzyl-3-(morpholine-4-carbonyl)-4H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]methyl}-1-methyl-3,4-dihydro-2H-quinoline
• 别名: 6-{[1-benzyl-3-(4-morpholinylcarbonyl)-1,4,6,7-tetrahydro-5H-pyrazolo[4,3-c]pyridin-5-yl]methyl}-1-methyl-1,2,3,4-tetrahydroquinoline

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.7776268
• LogD (pH = 7.4): 3.3344383
• Log P: 3.5804803
• 摩尔折射率: 155.9403 cm^3
• 极化性: 54.03326 Å^3
• 极化表面积: 53.84 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.65
• LOG S: -4.88
• 极化表面积: 53.84 Å^2
• 可自由旋转的化学键: 5