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

• ChemBase编号: 587555
• 分子式: C26H28N4O3
• 平均质量: 444.52552
• 单一同位素质量: 444.21614078
• SMILES: c1(c2c(n(n1)CCc1ccccc1)CCN(C2)C(=O)c1ccccc1)C(=O)N1CCOCC1
• Canonical SMILES: O=C(N1CCc2c(C1)c(nn2CCc1ccccc1)C(=O)N1CCOCC1)c1ccccc1
• InChI: InChI=1S/C26H28N4O3/c31-25(21-9-5-2-6-10-21)29-13-12-23-22(19-29)24(26(32)28-15-17-33-18-16-28)27-30(23)14-11-20-7-3-1-4-8-20/h1-10H,11-19H2
• InChIKey: NUKREXVFFVVCHF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[5-benzoyl-1-(2-phenylethyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carbonyl]morpholine
• IUPAC传统名: 4-[5-benzoyl-1-(2-phenylethyl)-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carbonyl]morpholine
• 别名: 5-benzoyl-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: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.6332355
• LogD (pH = 7.4): 2.6332362
• Log P: 2.6332362
• 摩尔折射率: 138.6852 cm^3
• 极化性: 47.65018 Å^3
• 极化表面积: 67.67 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: 5
• 质子供体: 0
• Log P: 2.21
• LOG S: -4.83
• 极化表面积: 67.67 Å^2
• 可自由旋转的化学键: 5