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

• ChemBase编号: 535329
• 分子式: C28H33N5O
• 平均质量: 455.59452
• 单一同位素质量: 455.2685107
• SMILES: c1(c2c(n(n1)C)CCN(C2)Cc1cc2c(N(CCC2)C)cc1)C(=O)N1Cc2c(CC1)cccc2
• Canonical SMILES: O=C(c1nn(c2c1CN(CC2)Cc1ccc2c(c1)CCCN2C)C)N1CCc2c(C1)cccc2
• InChI: InChI=1S/C28H33N5O/c1-30-13-5-8-22-16-20(9-10-25(22)30)17-32-14-12-26-24(19-32)27(29-31(26)2)28(34)33-15-11-21-6-3-4-7-23(21)18-33/h3-4,6-7,9-10,16H,5,8,11-15,17-19H2,1-2H3
• InChIKey: PBXNZWLBVQYAKB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-6-{[1-methyl-3-(1,2,3,4-tetrahydroisoquinoline-2-carbonyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]methyl}-1,2,3,4-tetrahydroquinoline
• IUPAC传统名: 6-{[3-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-1-methyl-4H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]methyl}-1-methyl-3,4-dihydro-2H-quinoline
• 别名: 6-{[3-(3,4-dihydro-2(1H)-isoquinolinylcarbonyl)-1-methyl-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: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.0106971
• LogD (pH = 7.4): 3.581054
• Log P: 3.8388693
• 摩尔折射率: 150.1754 cm^3
• 极化性: 51.5005 Å^3
• 极化表面积: 44.61 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: 4
• 质子供体: 0
• Log P: 4.2
• LOG S: -5.91
• 极化表面积: 44.61 Å^2
• 可自由旋转的化学键: 3