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

• ChemBase编号: 483086
• 分子式: C24H28N4O3
• 平均质量: 420.50412
• 单一同位素质量: 420.21614078
• SMILES: c1(c2c(n(n1)Cc1ccccc1)CCN(C2)Cc1oc(cc1)C)C(=O)N1CCOCC1
• Canonical SMILES: Cc1ccc(o1)CN1CCc2c(C1)c(nn2Cc1ccccc1)C(=O)N1CCOCC1
• InChI: InChI=1S/C24H28N4O3/c1-18-7-8-20(31-18)16-26-10-9-22-21(17-26)23(24(29)27-11-13-30-14-12-27)25-28(22)15-19-5-3-2-4-6-19/h2-8H,9-17H2,1H3
• InChIKey: CIPPRIIRIGDLOK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{1-benzyl-5-[(5-methylfuran-2-yl)methyl]-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carbonyl}morpholine
• IUPAC传统名: 4-{1-benzyl-5-[(5-methylfuran-2-yl)methyl]-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carbonyl}morpholine
• 别名: 1-benzyl-5-[(5-methyl-2-furyl)methyl]-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: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.92390585
• LogD (pH = 7.4): 2.149355
• Log P: 2.2477872
• 摩尔折射率: 131.1417 cm^3
• 极化性: 44.972893 Å^3
• 极化表面积: 63.74 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: 2.5
• LOG S: -3.21
• 极化表面积: 63.74 Å^2
• 可自由旋转的化学键: 5