5-{3-ethyl-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl}-4,6-dimethyl-2H-pyran-2-one

• ChemBase编号: 843543
• 分子式: C16H19N3O3
• 平均质量: 301.34036
• 单一同位素质量: 301.14264148
• SMILES: c1(C(=O)N2Cc3c([nH]nc3CC)CC2)c(oc(=O)cc1C)C
• Canonical SMILES: CCc1n[nH]c2c1CN(CC2)C(=O)c1c(C)cc(=O)oc1C
• InChI: InChI=1S/C16H19N3O3/c1-4-12-11-8-19(6-5-13(11)18-17-12)16(21)15-9(2)7-14(20)22-10(15)3/h7H,4-6,8H2,1-3H3,(H,17,18)
• InChIKey: BLNHPJOBFBESDC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{3-ethyl-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl}-4,6-dimethyl-2H-pyran-2-one
• IUPAC传统名: 5-{3-ethyl-1H,4H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl}-4,6-dimethylpyran-2-one
• 别名: 5-[(3-ethyl-1,4,6,7-tetrahydro-5H-pyrazolo[4,3-c]pyridin-5-yl)carbonyl]-4,6-dimethyl-2H-pyran-2-one

理论计算性质

JChem

• Acid pKa: 14.468815
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.8580473
• LogD (pH = 7.4): 0.85866326
• Log P: 0.8586712
• 摩尔折射率: 84.6273 cm^3
• 极化性: 31.053879 Å^3
• 极化表面积: 75.29 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: 4
• 质子供体: 1
• Log P: 0.93
• LOG S: -2.19
• 极化表面积: 79.2 Å^2
• 可自由旋转的化学键: 2