3-{6-amino-5-cyano-4-[2-(furan-2-yl)phenyl]pyridin-2-yl}-1H-pyrazole-5-carboxylic acid

• ChemBase编号: 746431
• 分子式: C20H13N5O3
• 平均质量: 371.34892
• 单一同位素质量: 371.1018393
• SMILES: c1(cc(n[nH]1)c1nc(c(c(c2c(c3occc3)cccc2)c1)C#N)N)C(=O)O
• Canonical SMILES: N#Cc1c(N)nc(cc1c1ccccc1c1ccco1)c1n[nH]c(c1)C(=O)O
• InChI: InChI=1S/C20H13N5O3/c21-10-14-13(11-4-1-2-5-12(11)18-6-3-7-28-18)8-15(23-19(14)22)16-9-17(20(26)27)25-24-16/h1-9H,(H2,22,23)(H,24,25)(H,26,27)
• InChIKey: MVCBQGZMSABSSM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{6-amino-5-cyano-4-[2-(furan-2-yl)phenyl]pyridin-2-yl}-1H-pyrazole-5-carboxylic acid
• IUPAC传统名: 5-{6-amino-5-cyano-4-[2-(furan-2-yl)phenyl]pyridin-2-yl}-2H-pyrazole-3-carboxylic acid
• 别名: 3-{6-amino-5-cyano-4-[2-(2-furyl)phenyl]pyridin-2-yl}-1H-pyrazole-5-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.4824193
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): 1.0238829
• LogD (pH = 7.4): -0.34727916
• Log P: 3.0325925
• 摩尔折射率: 102.5132 cm^3
• 极化性: 41.288254 Å^3
• 极化表面积: 141.82 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 3
• Log P: 3.14
• LOG S: -4.85
• 极化表面积: 141.82 Å^2
• 可自由旋转的化学键: 4