5-(5-ethyl-1,3-oxazole-4-carbonyl)-1-(pyridin-4-ylmethyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylic acid

• ChemBase编号: 665562
• 分子式: C19H19N5O4
• 平均质量: 381.38526
• 单一同位素质量: 381.14370411
• SMILES: c12c(nn(c1CCN(C(=O)c1ncoc1CC)C2)Cc1ccncc1)C(=O)O
• Canonical SMILES: CCc1ocnc1C(=O)N1CCc2c(C1)c(nn2Cc1ccncc1)C(=O)O
• InChI: InChI=1S/C19H19N5O4/c1-2-15-17(21-11-28-15)18(25)23-8-5-14-13(10-23)16(19(26)27)22-24(14)9-12-3-6-20-7-4-12/h3-4,6-7,11H,2,5,8-10H2,1H3,(H,26,27)
• InChIKey: QBAIHDUTILXUER-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(5-ethyl-1,3-oxazole-4-carbonyl)-1-(pyridin-4-ylmethyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylic acid
• IUPAC传统名: 5-(5-ethyl-1,3-oxazole-4-carbonyl)-1-(pyridin-4-ylmethyl)-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylic acid
• 别名: 5-[(5-ethyl-1,3-oxazol-4-yl)carbonyl]-1-(pyridin-4-ylmethyl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.094975
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.82945114
• LogD (pH = 7.4): -2.334979
• Log P: -0.41031483
• 摩尔折射率: 111.0943 cm^3
• 极化性: 36.866467 Å^3
• 极化表面积: 114.35 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: 7
• 质子供体: 1
• Log P: -1.24
• LOG S: -0.93
• 极化表面积: 114.35 Å^2
• 可自由旋转的化学键: 5