3-[6-amino-5-cyano-4-(5-methoxy-1H-indazol-3-yl)pyridin-2-yl]-1H-pyrazole-5-carboxylic acid

• ChemBase编号: 467375
• 分子式: C18H13N7O3
• 平均质量: 375.34092
• 单一同位素质量: 375.10798731
• SMILES: c1(c2c(c(nc(c3cc([nH]n3)C(=O)O)c2)N)C#N)n[nH]c2c1cc(cc2)OC
• Canonical SMILES: N#Cc1c(N)nc(cc1c1n[nH]c2c1cc(OC)cc2)c1n[nH]c(c1)C(=O)O
• InChI: InChI=1S/C18H13N7O3/c1-28-8-2-3-12-10(4-8)16(25-22-12)9-5-13(21-17(20)11(9)7-19)14-6-15(18(26)27)24-23-14/h2-6H,1H3,(H2,20,21)(H,22,25)(H,23,24)(H,26,27)
• InChIKey: PNVTVQVRPYTCRS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.484393
• 质子受体: 8
• 质子供体: 4
• LogD (pH = 5.5): -0.1323651
• LogD (pH = 7.4): -1.5034996
• Log P: 1.8763615
• 摩尔折射率: 101.0924 cm^3
• 极化性: 40.28929 Å^3
• 极化表面积: 166.59 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: 7
• 质子供体: 4
• Log P: 2.2
• LOG S: -4.08
• 极化表面积: 166.59 Å^2
• 可自由旋转的化学键: 4