1-[2-(dimethylamino)ethyl]-5-(3-methylfuran-2-carbonyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylic acid

• ChemBase编号: 315128
• 分子式: C17H22N4O4
• 平均质量: 346.38098
• 单一同位素质量: 346.1641052
• SMILES: c12c(nn(c1CCN(C(=O)c1c(cco1)C)C2)CCN(C)C)C(=O)O
• Canonical SMILES: CN(CCn1nc(c2c1CCN(C2)C(=O)c1occc1C)C(=O)O)C
• InChI: InChI=1S/C17H22N4O4/c1-11-5-9-25-15(11)16(22)20-6-4-13-12(10-20)14(17(23)24)18-21(13)8-7-19(2)3/h5,9H,4,6-8,10H2,1-3H3,(H,23,24)
• InChIKey: SYPIZBORPSWJDV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.0909767
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.9413288
• LogD (pH = 7.4): -1.9587929
• Log P: -1.9409049
• 摩尔折射率: 104.0787 cm^3
• 极化性: 34.236977 Å^3
• 极化表面积: 91.81 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 0.33
• LOG S: -3.32
• 极化表面积: 91.81 Å^2
• 可自由旋转的化学键: 5