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

• ChemBase编号: 544339
• 分子式: C26H32N6O3
• 平均质量: 476.57068
• 单一同位素质量: 476.25358891
• SMILES: c1(c2c(n(n1)CCCc1cnccc1)CCN(C(=O)c1noc(c1)CC)C2)C(=O)N1CCCCC1
• Canonical SMILES: CCc1onc(c1)C(=O)N1CCc2c(C1)c(nn2CCCc1cccnc1)C(=O)N1CCCCC1
• InChI: InChI=1S/C26H32N6O3/c1-2-20-16-22(29-35-20)25(33)31-15-10-23-21(18-31)24(26(34)30-12-4-3-5-13-30)28-32(23)14-7-9-19-8-6-11-27-17-19/h6,8,11,16-17H,2-5,7,9-10,12-15,18H2,1H3
• InChIKey: DGMQYCDNLUQYGP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{3-[5-(5-ethyl-1,2-oxazole-3-carbonyl)-3-(piperidine-1-carbonyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-1-yl]propyl}pyridine
• IUPAC传统名: 3-{3-[5-(5-ethyl-1,2-oxazole-3-carbonyl)-3-(piperidine-1-carbonyl)-4H,6H,7H-pyrazolo[4,3-c]pyridin-1-yl]propyl}pyridine
• 别名: 5-[(5-ethyl-3-isoxazolyl)carbonyl]-3-(1-piperidinylcarbonyl)-1-[3-(3-pyridinyl)propyl]-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): 2.1210048
• LogD (pH = 7.4): 2.3959794
• Log P: 2.4014785
• 摩尔折射率: 144.9405 cm^3
• 极化性: 49.382584 Å^3
• 极化表面积: 97.36 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 1.41
• LOG S: -5.98
• 极化表面积: 97.36 Å^2
• 可自由旋转的化学键: 6