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

• ChemBase编号: 612814
• 分子式: C28H37N5O3
• 平均质量: 491.62508
• 单一同位素质量: 491.28964007
• SMILES: c1(c2c(n(n1)C)CCN(C(=O)C1(N3CCOCC3)CCCCC1)C2)C(=O)N1Cc2c(CC1)cccc2
• Canonical SMILES: O=C(C1(CCCCC1)N1CCOCC1)N1CCc2c(C1)c(nn2C)C(=O)N1CCc2c(C1)cccc2
• InChI: InChI=1S/C28H37N5O3/c1-30-24-10-14-32(27(35)28(11-5-2-6-12-28)33-15-17-36-18-16-33)20-23(24)25(29-30)26(34)31-13-9-21-7-3-4-8-22(21)19-31/h3-4,7-8H,2,5-6,9-20H2,1H3
• InChIKey: ODEALTCYEMVTCK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-methyl-5-[1-(morpholin-4-yl)cyclohexanecarbonyl]-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carbonyl}-1,2,3,4-tetrahydroisoquinoline
• IUPAC传统名: 2-{1-methyl-5-[1-(morpholin-4-yl)cyclohexanecarbonyl]-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carbonyl}-3,4-dihydro-1H-isoquinoline
• 别名: 2-[(1-methyl-5-{[1-(4-morpholinyl)cyclohexyl]carbonyl}-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridin-3-yl)carbonyl]-1,2,3,4-tetrahydroisoquinoline

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.1981598
• LogD (pH = 7.4): 2.3653667
• Log P: 2.4492052
• 摩尔折射率: 151.0523 cm^3
• 极化性: 53.15149 Å^3
• 极化表面积: 70.91 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: 6
• 质子供体: 0
• Log P: 2.62
• LOG S: -3.35
• 极化表面积: 70.91 Å^2
• 可自由旋转的化学键: 3