2-(dimethyl-1,2-oxazol-4-yl)-1-[1-ethyl-3-(4-phenylpiperazine-1-carbonyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]ethan-1-one

• ChemBase编号: 490558
• 分子式: C26H32N6O3
• 平均质量: 476.57068
• 单一同位素质量: 476.25358891
• SMILES: c1(c2c(n(n1)CC)CCN(C2)C(=O)Cc1c(onc1C)C)C(=O)N1CCN(CC1)c1ccccc1
• Canonical SMILES: CCn1nc(c2c1CCN(C2)C(=O)Cc1c(C)noc1C)C(=O)N1CCN(CC1)c1ccccc1
• InChI: InChI=1S/C26H32N6O3/c1-4-32-23-10-11-31(24(33)16-21-18(2)28-35-19(21)3)17-22(23)25(27-32)26(34)30-14-12-29(13-15-30)20-8-6-5-7-9-20/h5-9H,4,10-17H2,1-3H3
• InChIKey: HXQGKRYBGBUBHZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(dimethyl-1,2-oxazol-4-yl)-1-[1-ethyl-3-(4-phenylpiperazine-1-carbonyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]ethan-1-one
• IUPAC传统名: 2-(dimethyl-1,2-oxazol-4-yl)-1-[1-ethyl-3-(4-phenylpiperazine-1-carbonyl)-4H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]ethanone
• 别名: 5-[(3,5-dimethyl-4-isoxazolyl)acetyl]-1-ethyl-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): 1.6056143
• LogD (pH = 7.4): 1.6092459
• Log P: 1.6092924
• 摩尔折射率: 146.7749 cm^3
• 极化性: 49.771126 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: 1.53
• LOG S: -5.37
• 极化表面积: 87.71 Å^2
• 可自由旋转的化学键: 4