1-methyl-5-{1,3,6-trimethyl-1H-pyrazolo[3,4-b]pyridine-4-carbonyl}-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylic acid

• ChemBase编号: 508113
• 分子式: C18H20N6O3
• 平均质量: 368.3898
• 单一同位素质量: 368.15968853
• SMILES: c12c(nn(c1CCN(C(=O)c1c3c(n(nc3C)C)nc(c1)C)C2)C)C(=O)O
• Canonical SMILES: Cc1cc(C(=O)N2CCc3c(C2)c(nn3C)C(=O)O)c2c(n1)n(C)nc2C
• InChI: InChI=1S/C18H20N6O3/c1-9-7-11(14-10(2)20-23(4)16(14)19-9)17(25)24-6-5-13-12(8-24)15(18(26)27)21-22(13)3/h7H,5-6,8H2,1-4H3,(H,26,27)
• InChIKey: IXUOZZXFTHIWKZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-5-{1,3,6-trimethyl-1H-pyrazolo[3,4-b]pyridine-4-carbonyl}-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylic acid
• IUPAC传统名: 1-methyl-5-{1,3,6-trimethylpyrazolo[3,4-b]pyridine-4-carbonyl}-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylic acid
• 别名: 1-methyl-5-[(1,3,6-trimethyl-1H-pyrazolo[3,4-b]pyridin-4-yl)carbonyl]-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.1613684
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.2835433
• LogD (pH = 7.4): -3.399195
• Log P: -0.2214004
• 摩尔折射率: 120.8373 cm^3
• 极化性: 36.58062 Å^3
• 极化表面积: 106.14 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: 6
• 质子供体: 1
• Log P: -0.75
• LOG S: -2.56
• 极化表面积: 106.14 Å^2
• 可自由旋转的化学键: 2