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

• ChemBase编号: 498954
• 分子式: C27H28N6O2
• 平均质量: 468.55022
• 单一同位素质量: 468.22737417
• SMILES: c1(c2c(n(n1)Cc1ncccc1)CCN(C2)Cc1c2c(nccc2)ccc1)C(=O)N1CCOCC1
• Canonical SMILES: O=C(c1nn(c2c1CN(CC2)Cc1cccc2c1cccn2)Cc1ccccn1)N1CCOCC1
• InChI: InChI=1S/C27H28N6O2/c34-27(32-13-15-35-16-14-32)26-23-19-31(17-20-5-3-8-24-22(20)7-4-11-29-24)12-9-25(23)33(30-26)18-21-6-1-2-10-28-21/h1-8,10-11H,9,12-19H2
• InChIKey: IFVRXSUYPFYUFK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{[3-(morpholine-4-carbonyl)-1-(pyridin-2-ylmethyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]methyl}quinoline
• IUPAC传统名: 5-{[3-(morpholine-4-carbonyl)-1-(pyridin-2-ylmethyl)-4H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]methyl}quinoline
• 别名: 5-{[3-(4-morpholinylcarbonyl)-1-(2-pyridinylmethyl)-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: 6
• 质子供体: 0
• LogD (pH = 5.5): -0.010947603
• LogD (pH = 7.4): 1.6624551
• Log P: 2.0094335
• 摩尔折射率: 144.8433 cm^3
• 极化性: 52.05159 Å^3
• 极化表面积: 76.38 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: 7
• 质子供体: 0
• Log P: 1.22
• LOG S: -3.29
• 极化表面积: 76.38 Å^2
• 可自由旋转的化学键: 5