1-[3-(5-methyl-1,2-oxazol-3-yl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]-3-(3-methyl-1H-pyrazol-1-yl)propan-1-one

• ChemBase编号: 740133
• 分子式: C17H20N6O2
• 平均质量: 340.3797
• 单一同位素质量: 340.16477391
• SMILES: c12c(n[nH]c1CCN(C2)C(=O)CCn1nc(cc1)C)c1noc(c1)C
• Canonical SMILES: Cc1onc(c1)c1n[nH]c2c1CN(CC2)C(=O)CCn1ccc(n1)C
• InChI: InChI=1S/C17H20N6O2/c1-11-3-7-23(20-11)8-5-16(24)22-6-4-14-13(10-22)17(19-18-14)15-9-12(2)25-21-15/h3,7,9H,4-6,8,10H2,1-2H3,(H,18,19)
• InChIKey: RZEKKYCPFLPOMD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-(5-methyl-1,2-oxazol-3-yl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]-3-(3-methyl-1H-pyrazol-1-yl)propan-1-one
• IUPAC传统名: 1-[3-(5-methyl-1,2-oxazol-3-yl)-1H,4H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]-3-(3-methylpyrazol-1-yl)propan-1-one
• 别名: 3-(5-methylisoxazol-3-yl)-5-[3-(3-methyl-1H-pyrazol-1-yl)propanoyl]-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine

理论计算性质

JChem

• Acid pKa: 11.147997
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.6296789
• LogD (pH = 7.4): 0.6306703
• Log P: 0.6307596
• 摩尔折射率: 104.5339 cm^3
• 极化性: 35.554497 Å^3
• 极化表面积: 92.84 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.35
• LOG S: -3.28
• 极化表面积: 92.84 Å^2
• 可自由旋转的化学键: 4