1-ethyl-5-{3-fluoro-5-methylimidazo[1,2-a]pyridine-2-carbonyl}-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylic acid

• ChemBase编号: 507551
• 分子式: C18H18FN5O3
• 平均质量: 371.3656232
• 单一同位素质量: 371.13936768
• SMILES: c1(c(n2c(n1)cccc2C)F)C(=O)N1Cc2c(nn(c2CC1)CC)C(=O)O
• Canonical SMILES: CCn1nc(c2c1CCN(C2)C(=O)c1nc2n(c1F)c(C)ccc2)C(=O)O
• InChI: InChI=1S/C18H18FN5O3/c1-3-23-12-7-8-22(9-11(12)14(21-23)18(26)27)17(25)15-16(19)24-10(2)5-4-6-13(24)20-15/h4-6H,3,7-9H2,1-2H3,(H,26,27)
• InChIKey: YQGGBQROAICIMZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-5-{3-fluoro-5-methylimidazo[1,2-a]pyridine-2-carbonyl}-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylic acid
• IUPAC传统名: 1-ethyl-5-{3-fluoro-5-methylimidazo[1,2-a]pyridine-2-carbonyl}-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylic acid
• 别名: 1-ethyl-5-[(3-fluoro-5-methylimidazo[1,2-a]pyridin-2-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: 3.151096
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.3828013
• LogD (pH = 7.4): -2.4984775
• Log P: 0.72938347
• 摩尔折射率: 108.2031 cm^3
• 极化性: 34.857204 Å^3
• 极化表面积: 92.73 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: -3.35
• 极化表面积: 92.73 Å^2
• 可自由旋转的化学键: 3