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

• ChemBase编号: 713303
• 分子式: C19H18N6O2
• 平均质量: 362.38522
• 单一同位素质量: 362.14912385
• SMILES: c1(c(c([nH]c1C)c1nc(c(c(c2cn(nc2)CC=C)c1)C#N)N)C)C(=O)O
• Canonical SMILES: C=CCn1ncc(c1)c1cc(nc(c1C#N)N)c1[nH]c(c(c1C)C(=O)O)C
• InChI: InChI=1S/C19H18N6O2/c1-4-5-25-9-12(8-22-25)13-6-15(24-18(21)14(13)7-20)17-10(2)16(19(26)27)11(3)23-17/h4,6,8-9,23H,1,5H2,2-3H3,(H2,21,24)(H,26,27)
• InChIKey: JIZPAVNNCQCREM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.203823
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): 0.2737
• LogD (pH = 7.4): -0.8648749
• Log P: 2.3025157
• 摩尔折射率: 114.6865 cm^3
• 极化性: 39.956806 Å^3
• 极化表面积: 133.61 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: 3.06
• LOG S: -4.72
• 极化表面积: 133.61 Å^2
• 可自由旋转的化学键: 5