4-(1-benzyl-5-{7-methylimidazo[1,2-a]pyridine-2-carbonyl}-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carbonyl)morpholine

• ChemBase编号: 361965
• 分子式: C27H28N6O3
• 平均质量: 484.54962
• 单一同位素质量: 484.22228879
• SMILES: c1(c2c(n(n1)Cc1ccccc1)CCN(C(=O)c1nc3n(c1)ccc(c3)C)C2)C(=O)N1CCOCC1
• Canonical SMILES: Cc1ccn2c(c1)nc(c2)C(=O)N1CCc2c(C1)c(nn2Cc1ccccc1)C(=O)N1CCOCC1
• InChI: InChI=1S/C27H28N6O3/c1-19-7-9-31-18-22(28-24(31)15-19)26(34)32-10-8-23-21(17-32)25(27(35)30-11-13-36-14-12-30)29-33(23)16-20-5-3-2-4-6-20/h2-7,9,15,18H,8,10-14,16-17H2,1H3
• InChIKey: CURHEHDRPGJFBI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(1-benzyl-5-{7-methylimidazo[1,2-a]pyridine-2-carbonyl}-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carbonyl)morpholine
• IUPAC传统名: 4-(1-benzyl-5-{7-methylimidazo[1,2-a]pyridine-2-carbonyl}-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carbonyl)morpholine
• 别名: 1-benzyl-5-[(7-methylimidazo[1,2-a]pyridin-2-yl)carbonyl]-3-(4-morpholinylcarbonyl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.0253594
• LogD (pH = 7.4): 2.0300896
• Log P: 2.0301504
• 摩尔折射率: 148.4778 cm^3
• 极化性: 50.635002 Å^3
• 极化表面积: 84.97 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: 7
• 质子供体: 0
• Log P: 1.78
• LOG S: -5.18
• 极化表面积: 84.97 Å^2
• 可自由旋转的化学键: 4