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

• ChemBase编号: 615950
• 分子式: C19H13N7O2
• 平均质量: 371.35222
• 单一同位素质量: 371.11307269
• SMILES: c1(cc(n[nH]1)c1nc(c(c(c1)c1cc(n2nccc2)ccc1)C#N)N)C(=O)O
• Canonical SMILES: N#Cc1c(N)nc(cc1c1cccc(c1)n1cccn1)c1n[nH]c(c1)C(=O)O
• InChI: InChI=1S/C19H13N7O2/c20-10-14-13(11-3-1-4-12(7-11)26-6-2-5-22-26)8-15(23-18(14)21)16-9-17(19(27)28)25-24-16/h1-9H,(H2,21,23)(H,24,25)(H,27,28)
• InChIKey: IHQHLWGTBHYLJL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.4887753
• 质子受体: 7
• 质子供体: 3
• LogD (pH = 5.5): 0.4021783
• LogD (pH = 7.4): -0.9689312
• Log P: 2.2687829
• 摩尔折射率: 103.3478 cm^3
• 极化性: 40.53402 Å^3
• 极化表面积: 146.5 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: 2.43
• LOG S: -4.25
• 极化表面积: 146.5 Å^2
• 可自由旋转的化学键: 4