3-[6-amino-4-(2-butyl-1H-imidazol-4-yl)-5-cyanopyridin-2-yl]-1H-pyrazole-5-carboxylic acid

• ChemBase编号: 358372
• 分子式: C17H17N7O2
• 平均质量: 351.36258
• 单一同位素质量: 351.14437282
• SMILES: c1(cc(n[nH]1)c1nc(c(c(c2nc([nH]c2)CCCC)c1)C#N)N)C(=O)O
• Canonical SMILES: CCCCc1[nH]cc(n1)c1cc(nc(c1C#N)N)c1n[nH]c(c1)C(=O)O
• InChI: InChI=1S/C17H17N7O2/c1-2-3-4-15-20-8-14(21-15)9-5-11(22-16(19)10(9)7-18)12-6-13(17(25)26)24-23-12/h5-6,8H,2-4H2,1H3,(H2,19,22)(H,20,21)(H,23,24)(H,25,26)
• InChIKey: KHIOCVREUYBEQX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[6-amino-4-(2-butyl-1H-imidazol-4-yl)-5-cyanopyridin-2-yl]-1H-pyrazole-5-carboxylic acid
• IUPAC传统名: 5-[6-amino-4-(2-butyl-1H-imidazol-4-yl)-5-cyanopyridin-2-yl]-2H-pyrazole-3-carboxylic acid
• 别名: 3-[6-amino-4-(2-butyl-1H-imidazol-4-yl)-5-cyanopyridin-2-yl]-1H-pyrazole-5-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.4820733
• 质子受体: 7
• 质子供体: 4
• LogD (pH = 5.5): 0.5097257
• LogD (pH = 7.4): -0.5058943
• Log P: 0.5596566
• 摩尔折射率: 95.8385 cm^3
• 极化性: 37.56598 Å^3
• 极化表面积: 157.36 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 4
• Log P: 2.48
• LOG S: -4.14
• 极化表面积: 157.36 Å^2
• 可自由旋转的化学键: 6