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

• ChemBase编号: 434859
• 分子式: C27H34N6O3
• 平均质量: 490.59726
• 单一同位素质量: 490.26923898
• SMILES: c1(c2c(n(n1)CC)CCN(C(=O)c1noc(c1)CC(C)C)C2)C(=O)N1CCN(CC1)c1ccccc1
• Canonical SMILES: CCn1nc(c2c1CCN(C2)C(=O)c1noc(c1)CC(C)C)C(=O)N1CCN(CC1)c1ccccc1
• InChI: InChI=1S/C27H34N6O3/c1-4-33-24-10-11-32(26(34)23-17-21(36-29-23)16-19(2)3)18-22(24)25(28-33)27(35)31-14-12-30(13-15-31)20-8-6-5-7-9-20/h5-9,17,19H,4,10-16,18H2,1-3H3
• InChIKey: QHZURZIJXWHMAZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{1-ethyl-5-[5-(2-methylpropyl)-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-(2-methylpropyl)-1,2-oxazole-3-carbonyl]-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carbonyl}-4-phenylpiperazine
• 别名: 1-ethyl-5-[(5-isobutyl-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): 3.1340866
• LogD (pH = 7.4): 3.1376715
• Log P: 3.1377172
• 摩尔折射率: 151.4336 cm^3
• 极化性: 51.484787 Å^3
• 极化表面积: 87.71 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: 6
• 质子供体: 0
• Log P: 2.04
• LOG S: -6.41
• 极化表面积: 87.71 Å^2
• 可自由旋转的化学键: 4