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

• ChemBase编号: 495495
• 分子式: C23H31N5O2
• 平均质量: 409.52454
• 单一同位素质量: 409.24777526
• SMILES: c1(c2c(n(n1)C)CCN(C2)CCN1CCOCC1)C(=O)N1Cc2c(CC1)cccc2
• Canonical SMILES: O=C(c1nn(c2c1CN(CCN1CCOCC1)CC2)C)N1CCc2c(C1)cccc2
• InChI: InChI=1S/C23H31N5O2/c1-25-21-7-8-27(11-10-26-12-14-30-15-13-26)17-20(21)22(24-25)23(29)28-9-6-18-4-2-3-5-19(18)16-28/h2-5H,6-17H2,1H3
• InChIKey: VDFPCAJCYZRIHE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-methyl-5-[2-(morpholin-4-yl)ethyl]-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-[2-(morpholin-4-yl)ethyl]-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carbonyl}-3,4-dihydro-1H-isoquinoline
• 别名: 2-({1-methyl-5-[2-(4-morpholinyl)ethyl]-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): -0.7382635
• LogD (pH = 7.4): 0.9303568
• Log P: 1.3220392
• 摩尔折射率: 130.3172 cm^3
• 极化性: 44.904587 Å^3
• 极化表面积: 53.84 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 1.51
• LOG S: -1.55
• 极化表面积: 53.84 Å^2
• 可自由旋转的化学键: 4