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

• ChemBase编号: 740996
• 分子式: C20H19N3O4
• 平均质量: 365.38256
• 单一同位素质量: 365.1375561
• SMILES: c12c(nn(c1CCN(C(=O)c1c(oc(c1)C)c1ccccc1)C2)C)C(=O)O
• Canonical SMILES: Cc1cc(c(o1)c1ccccc1)C(=O)N1CCc2c(C1)c(nn2C)C(=O)O
• InChI: InChI=1S/C20H19N3O4/c1-12-10-14(18(27-12)13-6-4-3-5-7-13)19(24)23-9-8-16-15(11-23)17(20(25)26)21-22(16)2/h3-7,10H,8-9,11H2,1-2H3,(H,25,26)
• InChIKey: ATODXUMQLAGTSZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-5-(5-methyl-2-phenylfuran-3-carbonyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylic acid
• IUPAC传统名: 1-methyl-5-(5-methyl-2-phenylfuran-3-carbonyl)-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylic acid
• 别名: 1-methyl-5-(5-methyl-2-phenyl-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: 3.132178
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.23565345
• LogD (pH = 7.4): -1.3514286
• Log P: 2.105226
• 摩尔折射率: 111.3043 cm^3
• 极化性: 38.055187 Å^3
• 极化表面积: 88.57 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: 1.62
• LOG S: -3.25
• 极化表面积: 88.57 Å^2
• 可自由旋转的化学键: 3