3-[3-(methoxymethyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl]-4,5,6,7-tetrahydro-1-benzofuran-4-one

• ChemBase编号: 839472
• 分子式: C17H19N3O4
• 平均质量: 329.35046
• 单一同位素质量: 329.1375561
• SMILES: c1(c2c(oc1)CCCC2=O)C(=O)N1Cc2c([nH]nc2COC)CC1
• Canonical SMILES: COCc1n[nH]c2c1CN(CC2)C(=O)c1coc2c1C(=O)CCC2
• InChI: InChI=1S/C17H19N3O4/c1-23-9-13-10-7-20(6-5-12(10)18-19-13)17(22)11-8-24-15-4-2-3-14(21)16(11)15/h8H,2-7,9H2,1H3,(H,18,19)
• InChIKey: AQFSHOIHWQDZPT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.237393
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.20053335
• LogD (pH = 7.4): 0.2005438
• Log P: 0.20055018
• 摩尔折射率: 88.3858 cm^3
• 极化性: 32.377712 Å^3
• 极化表面积: 88.43 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: 0.16
• LOG S: -3.05
• 极化表面积: 88.43 Å^2
• 可自由旋转的化学键: 3