5-methyl-3-[5-(2-methyloxolane-2-carbonyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-3-yl]-1,2-oxazole

• ChemBase编号: 516497
• 分子式: C16H20N4O3
• 平均质量: 316.355
• 单一同位素质量: 316.15354052
• SMILES: c12c(n[nH]c2CCN(C1)C(=O)C1(OCCC1)C)c1noc(c1)C
• Canonical SMILES: Cc1onc(c1)c1n[nH]c2c1CN(CC2)C(=O)C1(C)CCCO1
• InChI: InChI=1S/C16H20N4O3/c1-10-8-13(19-23-10)14-11-9-20(6-4-12(11)17-18-14)15(21)16(2)5-3-7-22-16/h8H,3-7,9H2,1-2H3,(H,17,18)
• InChIKey: ONKZHJDMAVIIQG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methyl-3-[5-(2-methyloxolane-2-carbonyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-3-yl]-1,2-oxazole
• IUPAC传统名: 5-methyl-3-[5-(2-methyloxolane-2-carbonyl)-1H,4H,6H,7H-pyrazolo[4,3-c]pyridin-3-yl]-1,2-oxazole
• 别名: 3-(5-methylisoxazol-3-yl)-5-[(2-methyltetrahydrofuran-2-yl)carbonyl]-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine

理论计算性质

JChem

• Acid pKa: 11.147978
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.036334
• LogD (pH = 7.4): 1.0362642
• Log P: 1.0363399
• 摩尔折射率: 85.2937 cm^3
• 极化性: 32.885067 Å^3
• 极化表面积: 84.25 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.73
• LOG S: -2.13
• 极化表面积: 84.25 Å^2
• 可自由旋转的化学键: 2