3-{3-cyclobutyl-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl}-4,5,6,7-tetrahydro-1-benzofuran-4-one

• ChemBase编号: 732572
• 分子式: C19H21N3O3
• 平均质量: 339.38834
• 单一同位素质量: 339.15829155
• SMILES: c1(c2c(oc1)CCCC2=O)C(=O)N1Cc2c(n[nH]c2CC1)C1CCC1
• Canonical SMILES: O=C(c1coc2c1C(=O)CCC2)N1CCc2c(C1)c(n[nH]2)C1CCC1
• InChI: InChI=1S/C19H21N3O3/c23-15-5-2-6-16-17(15)13(10-25-16)19(24)22-8-7-14-12(9-22)18(21-20-14)11-3-1-4-11/h10-11H,1-9H2,(H,20,21)
• InChIKey: JPUVLJFLJSRRIZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{3-cyclobutyl-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl}-4,5,6,7-tetrahydro-1-benzofuran-4-one
• IUPAC传统名: 3-{3-cyclobutyl-1H,4H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl}-6,7-dihydro-5H-1-benzofuran-4-one
• 别名: 3-[(3-cyclobutyl-1,4,6,7-tetrahydro-5H-pyrazolo[4,3-c]pyridin-5-yl)carbonyl]-6,7-dihydro-1-benzofuran-4(5H)-o

理论计算性质

JChem

• Acid pKa: 14.287539
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.598605
• LogD (pH = 7.4): 1.5990311
• Log P: 1.5990366
• 摩尔折射率: 93.9326 cm^3
• 极化性: 34.519573 Å^3
• 极化表面积: 79.2 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: 1.66
• LOG S: -3.09
• 极化表面积: 79.2 Å^2
• 可自由旋转的化学键: 2