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

• ChemBase编号: 845632
• 分子式: C25H29N5O4
• 平均质量: 463.52886
• 单一同位素质量: 463.22195443
• SMILES: c1(c2c(n(n1)CCc1ccccc1)CCN(C(=O)c1noc(c1)CC)C2)C(=O)N1CCOCC1
• Canonical SMILES: CCc1onc(c1)C(=O)N1CCc2c(C1)c(nn2CCc1ccccc1)C(=O)N1CCOCC1
• InChI: InChI=1S/C25H29N5O4/c1-2-19-16-21(27-34-19)24(31)29-10-9-22-20(17-29)23(25(32)28-12-14-33-15-13-28)26-30(22)11-8-18-6-4-3-5-7-18/h3-7,16H,2,8-15,17H2,1H3
• InChIKey: NNFYIGXGBHHLAH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[5-(5-ethyl-1,2-oxazole-3-carbonyl)-1-(2-phenylethyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carbonyl]morpholine
• IUPAC传统名: 4-[5-(5-ethyl-1,2-oxazole-3-carbonyl)-1-(2-phenylethyl)-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carbonyl]morpholine
• 别名: 5-[(5-ethyl-3-isoxazolyl)carbonyl]-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): 2.105715
• LogD (pH = 7.4): 2.1057158
• Log P: 2.1057158
• 摩尔折射率: 139.4289 cm^3
• 极化性: 47.30564 Å^3
• 极化表面积: 93.7 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 1.5
• LOG S: -4.82
• 极化表面积: 93.7 Å^2
• 可自由旋转的化学键: 5