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

• ChemBase编号: 466035
• 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)CCC)C2)C(=O)N1CCN(CC1)c1ccccc1
• Canonical SMILES: CCCc1onc(c1)C(=O)N1CCc2c(C1)c(nn2CC)C(=O)N1CCN(CC1)c1ccccc1
• InChI: InChI=1S/C26H32N6O3/c1-3-8-20-17-22(28-35-20)25(33)31-12-11-23-21(18-31)24(27-32(23)4-2)26(34)30-15-13-29(14-16-30)19-9-6-5-7-10-19/h5-7,9-10,17H,3-4,8,11-16,18H2,1-2H3
• InChIKey: UKHWMNYQVYYKES-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[1-ethyl-5-(5-propyl-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-propyl-1,2-oxazole-3-carbonyl)-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carbonyl]-4-phenylpiperazine
• 别名: 1-ethyl-3-[(4-phenyl-1-piperazinyl)carbonyl]-5-[(5-propyl-3-isoxazolyl)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): 2.8470676
• LogD (pH = 7.4): 2.8506522
• Log P: 2.8506982
• 摩尔折射率: 146.885 cm^3
• 极化性: 49.649246 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: 1.64
• LOG S: -6.12
• 极化表面积: 87.71 Å^2
• 可自由旋转的化学键: 3