2-[3-(1,2-oxazol-5-yl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl]-3-(piperidin-1-yl)pyridine

• ChemBase编号: 693626
• 分子式: C20H22N6O2
• 平均质量: 378.42768
• 单一同位素质量: 378.18042397
• SMILES: c12c(n[nH]c2CCN(C(=O)c2c(N3CCCCC3)cccn2)C1)c1oncc1
• Canonical SMILES: O=C(c1ncccc1N1CCCCC1)N1CCc2c(C1)c(n[nH]2)c1ccno1
• InChI: InChI=1S/C20H22N6O2/c27-20(19-16(5-4-8-21-19)25-10-2-1-3-11-25)26-12-7-15-14(13-26)18(24-23-15)17-6-9-22-28-17/h4-6,8-9H,1-3,7,10-13H2,(H,23,24)
• InChIKey: RPQWQVGKDLPCMZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[3-(1,2-oxazol-5-yl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl]-3-(piperidin-1-yl)pyridine
• IUPAC传统名: 2-[3-(1,2-oxazol-5-yl)-1H,4H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl]-3-(piperidin-1-yl)pyridine
• 别名: 3-isoxazol-5-yl-5-[(3-piperidin-1-ylpyridin-2-yl)carbonyl]-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine

理论计算性质

JChem

• Acid pKa: 10.079666
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.4752294
• LogD (pH = 7.4): 1.474408
• Log P: 1.4752936
• 摩尔折射率: 106.6527 cm^3
• 极化性: 40.043537 Å^3
• 极化表面积: 91.15 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.28
• LOG S: -3.9
• 极化表面积: 91.15 Å^2
• 可自由旋转的化学键: 3