1-ethyl-5-[2-methyl-5-(propan-2-yl)furan-3-carbonyl]-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylic acid

• ChemBase编号: 697150
• 分子式: C18H23N3O4
• 平均质量: 345.39292
• 单一同位素质量: 345.16885623
• SMILES: c12c(nn(c1CCN(C(=O)c1cc(oc1C)C(C)C)C2)CC)C(=O)O
• Canonical SMILES: CCn1nc(c2c1CCN(C2)C(=O)c1cc(oc1C)C(C)C)C(=O)O
• InChI: InChI=1S/C18H23N3O4/c1-5-21-14-6-7-20(9-13(14)16(19-21)18(23)24)17(22)12-8-15(10(2)3)25-11(12)4/h8,10H,5-7,9H2,1-4H3,(H,23,24)
• InChIKey: CGKMMYPLVBGDOJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-5-[2-methyl-5-(propan-2-yl)furan-3-carbonyl]-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylic acid
• IUPAC传统名: 1-ethyl-5-(5-isopropyl-2-methylfuran-3-carbonyl)-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylic acid
• 别名: 1-ethyl-5-(5-isopropyl-2-methyl-3-furoyl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.1318185
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.3593436
• LogD (pH = 7.4): -1.474845
• Log P: 1.9818642
• 摩尔折射率: 105.1845 cm^3
• 极化性: 34.461475 Å^3
• 极化表面积: 88.57 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: 1.88
• LOG S: -3.32
• 极化表面积: 88.57 Å^2
• 可自由旋转的化学键: 4