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

• ChemBase编号: 384576
• 分子式: C30H33N5O2
• 平均质量: 495.61532
• 单一同位素质量: 495.26342532
• SMILES: c1(c2c(n(n1)CCCc1ccccc1)CCN(C2)Cc1c2c(ncc1)cccc2)C(=O)N1CCOCC1
• Canonical SMILES: O=C(c1nn(c2c1CN(CC2)Cc1ccnc2c1cccc2)CCCc1ccccc1)N1CCOCC1
• InChI: InChI=1S/C30H33N5O2/c36-30(34-17-19-37-20-18-34)29-26-22-33(21-24-12-14-31-27-11-5-4-10-25(24)27)16-13-28(26)35(32-29)15-6-9-23-7-2-1-3-8-23/h1-5,7-8,10-12,14H,6,9,13,15-22H2
• InChIKey: JRNKPMXBUHNCTD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[3-(morpholine-4-carbonyl)-1-(3-phenylpropyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]methyl}quinoline
• IUPAC传统名: 4-{[3-(morpholine-4-carbonyl)-1-(3-phenylpropyl)-4H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]methyl}quinoline
• 别名: 4-{[3-(4-morpholinylcarbonyl)-1-(3-phenylpropyl)-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): 1.9243046
• LogD (pH = 7.4): 3.546503
• Log P: 3.8788638
• 摩尔折射率: 156.8784 cm^3
• 极化性: 56.572918 Å^3
• 极化表面积: 63.49 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 3.42
• LOG S: -5.22
• 极化表面积: 63.49 Å^2
• 可自由旋转的化学键: 7