5-[6-amino-5-cyano-4-(3-ethyl-1H-pyrazol-5-yl)pyridin-2-yl]-2,4-dimethyl-1H-pyrrole-3-carboxylic acid

• ChemBase编号: 330755
• 分子式: C18H18N6O2
• 平均质量: 350.37452
• 单一同位素质量: 350.14912385
• SMILES: c1(c(c([nH]c1C)c1nc(c(c(c2[nH]nc(c2)CC)c1)C#N)N)C)C(=O)O
• Canonical SMILES: N#Cc1c(N)nc(cc1c1[nH]nc(c1)CC)c1[nH]c(c(c1C)C(=O)O)C
• InChI: InChI=1S/C18H18N6O2/c1-4-10-5-13(24-23-10)11-6-14(22-17(20)12(11)7-19)16-8(2)15(18(25)26)9(3)21-16/h5-6,21H,4H2,1-3H3,(H2,20,22)(H,23,24)(H,25,26)
• InChIKey: YUQUIQBGIACTED-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[6-amino-5-cyano-4-(3-ethyl-1H-pyrazol-5-yl)pyridin-2-yl]-2,4-dimethyl-1H-pyrrole-3-carboxylic acid
• IUPAC传统名: 5-[6-amino-5-cyano-4-(5-ethyl-2H-pyrazol-3-yl)pyridin-2-yl]-2,4-dimethyl-1H-pyrrole-3-carboxylic acid
• 别名: 5-[6-amino-5-cyano-4-(3-ethyl-1H-pyrazol-5-yl)pyridin-2-yl]-2,4-dimethyl-1H-pyrrole-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.3454545
• 质子受体: 6
• 质子供体: 4
• LogD (pH = 5.5): 0.17053786
• LogD (pH = 7.4): -0.9677827
• Log P: 2.0047278
• 摩尔折射率: 99.4037 cm^3
• 极化性: 38.266014 Å^3
• 极化表面积: 144.47 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: 5
• 质子供体: 4
• Log P: 3.33
• LOG S: -4.86
• 极化表面积: 144.47 Å^2
• 可自由旋转的化学键: 4