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

• ChemBase编号: 378718
• 分子式: C25H30N6O3
• 平均质量: 462.5441
• 单一同位素质量: 462.23793885
• SMILES: c1(c2c(n(n1)CC)CCN(C(=O)c1noc(c1)CC)C2)C(=O)N1CCN(CC1)c1ccccc1
• Canonical SMILES: CCc1onc(c1)C(=O)N1CCc2c(C1)c(nn2CC)C(=O)N1CCN(CC1)c1ccccc1
• InChI: InChI=1S/C25H30N6O3/c1-3-19-16-21(27-34-19)24(32)30-11-10-22-20(17-30)23(26-31(22)4-2)25(33)29-14-12-28(13-15-29)18-8-6-5-7-9-18/h5-9,16H,3-4,10-15,17H2,1-2H3
• InChIKey: OIVJMEBKMOFWJK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[1-ethyl-5-(5-ethyl-1,2-oxazole-3-carbonyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carbonyl]-4-phenylpiperazine
• IUPAC传统名: 1-[1-ethyl-5-(5-ethyl-1,2-oxazole-3-carbonyl)-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carbonyl]-4-phenylpiperazine
• 别名: 1-ethyl-5-[(5-ethyl-3-isoxazolyl)carbonyl]-3-[(4-phenyl-1-piperazinyl)carbonyl]-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): 2.402499
• LogD (pH = 7.4): 2.4060836
• Log P: 2.4061296
• 摩尔折射率: 142.284 cm^3
• 极化性: 47.814453 Å^3
• 极化表面积: 87.71 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: 1.11
• LOG S: -5.67
• 极化表面积: 87.71 Å^2
• 可自由旋转的化学键: 3