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

• ChemBase编号: 530534
• 分子式: C27H28N6O3
• 平均质量: 484.54962
• 单一同位素质量: 484.22228879
• SMILES: c1(c2c(n(n1)CCc1ccccc1)CCN(C(=O)c1nc3n(c1)cccc3)C2)C(=O)N1CCOCC1
• Canonical SMILES: O=C(c1nc2n(c1)cccc2)N1CCc2c(C1)c(nn2CCc1ccccc1)C(=O)N1CCOCC1
• InChI: InChI=1S/C27H28N6O3/c34-26(22-19-31-11-5-4-8-24(31)28-22)32-12-10-23-21(18-32)25(27(35)30-14-16-36-17-15-30)29-33(23)13-9-20-6-2-1-3-7-20/h1-8,11,19H,9-10,12-18H2
• InChIKey: ABNXCZYXQUUDII-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(5-{imidazo[1,2-a]pyridine-2-carbonyl}-1-(2-phenylethyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carbonyl)morpholine
• IUPAC传统名: 4-(5-{imidazo[1,2-a]pyridine-2-carbonyl}-1-(2-phenylethyl)-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carbonyl)morpholine
• 别名: 5-(imidazo[1,2-a]pyridin-2-ylcarbonyl)-3-(4-morpholinylcarbonyl)-1-(2-phenylethyl)-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): 1.80091
• LogD (pH = 7.4): 1.8053334
• Log P: 1.8053901
• 摩尔折射率: 148.1916 cm^3
• 极化性: 50.636253 Å^3
• 极化表面积: 84.97 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: 1.61
• LOG S: -5.21
• 极化表面积: 84.97 Å^2
• 可自由旋转的化学键: 5