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

• ChemBase编号: 644881
• 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(C(=O)c1noc(c1)C(C)C)C2)C(=O)N1CCN(CC1)c1ccccc1
• Canonical SMILES: CCn1nc(c2c1CCN(C2)C(=O)c1noc(c1)C(C)C)C(=O)N1CCN(CC1)c1ccccc1
• InChI: InChI=1S/C26H32N6O3/c1-4-32-22-10-11-31(25(33)21-16-23(18(2)3)35-28-21)17-20(22)24(27-32)26(34)30-14-12-29(13-15-30)19-8-6-5-7-9-19/h5-9,16,18H,4,10-15,17H2,1-3H3
• InChIKey: PJARKOCWZGXYSX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{1-ethyl-5-[5-(propan-2-yl)-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-isopropyl-1,2-oxazole-3-carbonyl)-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carbonyl]-4-phenylpiperazine
• 别名: 1-ethyl-5-[(5-isopropyl-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): 2.7674718
• LogD (pH = 7.4): 2.7710564
• Log P: 2.7711024
• 摩尔折射率: 146.7556 cm^3
• 极化性: 49.64888 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: 1.51
• LOG S: -6.1
• 极化表面积: 87.71 Å^2
• 可自由旋转的化学键: 3