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

• ChemBase编号: 834780
• 分子式: C27H32N4O5
• 平均质量: 492.56678
• 单一同位素质量: 492.23727014
• SMILES: c1(c2c(n(n1)CCC(C)C)CCN(C(=O)c1oc(cc1)Oc1ccccc1)C2)C(=O)N1CCOCC1
• Canonical SMILES: CC(CCn1nc(c2c1CCN(C2)C(=O)c1ccc(o1)Oc1ccccc1)C(=O)N1CCOCC1)C
• InChI: InChI=1S/C27H32N4O5/c1-19(2)10-13-31-22-11-12-30(18-21(22)25(28-31)27(33)29-14-16-34-17-15-29)26(32)23-8-9-24(36-23)35-20-6-4-3-5-7-20/h3-9,19H,10-18H2,1-2H3
• InChIKey: GTSKFPBMVDVFDV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[1-(3-methylbutyl)-5-(5-phenoxyfuran-2-carbonyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carbonyl]morpholine
• IUPAC传统名: 4-[1-(3-methylbutyl)-5-(5-phenoxyfuran-2-carbonyl)-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carbonyl]morpholine
• 别名: 1-(3-methylbutyl)-3-(4-morpholinylcarbonyl)-5-(5-phenoxy-2-furoyl)-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): 2.880844
• LogD (pH = 7.4): 2.8808448
• Log P: 2.8808448
• 摩尔折射率: 145.6248 cm^3
• 极化性: 50.90402 Å^3
• 极化表面积: 90.04 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 3.37
• LOG S: -5.42
• 极化表面积: 90.04 Å^2
• 可自由旋转的化学键: 6