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

• ChemBase编号: 322691
• 分子式: C26H33N5O2
• 平均质量: 447.57252
• 单一同位素质量: 447.26342532
• SMILES: c1(c2c(n(n1)CCC(C)C)CCN(C2)Cc1c2c(ncc1)cccc2)C(=O)N1CCOCC1
• Canonical SMILES: CC(CCn1nc(c2c1CCN(C2)Cc1ccnc2c1cccc2)C(=O)N1CCOCC1)C
• InChI: InChI=1S/C26H33N5O2/c1-19(2)8-12-31-24-9-11-29(17-20-7-10-27-23-6-4-3-5-21(20)23)18-22(24)25(28-31)26(32)30-13-15-33-16-14-30/h3-7,10,19H,8-9,11-18H2,1-2H3
• InChIKey: PYJPRZCPZSSDLF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.0775187
• LogD (pH = 7.4): 2.6997178
• Log P: 3.032079
• 摩尔折射率: 141.332 cm^3
• 极化性: 50.725365 Å^3
• 极化表面积: 63.49 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 2.93
• LOG S: -3.94
• 极化表面积: 63.49 Å^2
• 可自由旋转的化学键: 5