4-[1-benzyl-5-(2,3-dihydro-1-benzofuran-5-ylmethyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carbonyl]morpholine

• ChemBase编号: 728836
• 分子式: C27H30N4O3
• 平均质量: 458.5521
• 单一同位素质量: 458.23179084
• SMILES: c1(c2c(n(n1)Cc1ccccc1)CCN(C2)Cc1cc2c(OCC2)cc1)C(=O)N1CCOCC1
• Canonical SMILES: O=C(c1nn(c2c1CN(CC2)Cc1ccc2c(c1)CCO2)Cc1ccccc1)N1CCOCC1
• InChI: InChI=1S/C27H30N4O3/c32-27(30-11-14-33-15-12-30)26-23-19-29(17-21-6-7-25-22(16-21)9-13-34-25)10-8-24(23)31(28-26)18-20-4-2-1-3-5-20/h1-7,16H,8-15,17-19H2
• InChIKey: RBJKEXPSLJTDQF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[1-benzyl-5-(2,3-dihydro-1-benzofuran-5-ylmethyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carbonyl]morpholine
• IUPAC传统名: 4-[1-benzyl-5-(2,3-dihydro-1-benzofuran-5-ylmethyl)-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carbonyl]morpholine
• 别名: 1-benzyl-5-(2,3-dihydro-1-benzofuran-5-ylmethyl)-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): 1.4102002
• LogD (pH = 7.4): 2.7387223
• Log P: 2.8701966
• 摩尔折射率: 143.3739 cm^3
• 极化性: 49.886723 Å^3
• 极化表面积: 59.83 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: 6
• 质子供体: 0
• Log P: 2.88
• LOG S: -3.69
• 极化表面积: 59.83 Å^2
• 可自由旋转的化学键: 5