3-{4-[6-amino-5-cyano-4-(5-cyano-1-methyl-1H-pyrrol-3-yl)pyridin-2-yl]-3,5-dimethyl-1H-pyrazol-1-yl}propanoic acid

• ChemBase编号: 437284
• 分子式: C20H19N7O2
• 平均质量: 389.41056
• 单一同位素质量: 389.16002288
• SMILES: c1(c(nn(c1C)CCC(=O)O)C)c1nc(c(c(c2cn(c(c2)C#N)C)c1)C#N)N
• Canonical SMILES: N#Cc1c(N)nc(cc1c1cc(n(c1)C)C#N)c1c(C)nn(c1C)CCC(=O)O
• InChI: InChI=1S/C20H19N7O2/c1-11-19(12(2)27(25-11)5-4-18(28)29)17-7-15(16(9-22)20(23)24-17)13-6-14(8-21)26(3)10-13/h6-7,10H,4-5H2,1-3H3,(H2,23,24)(H,28,29)
• InChIKey: QUAQVLUGQPAXGM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{4-[6-amino-5-cyano-4-(5-cyano-1-methyl-1H-pyrrol-3-yl)pyridin-2-yl]-3,5-dimethyl-1H-pyrazol-1-yl}propanoic acid
• IUPAC传统名: 3-{4-[6-amino-5-cyano-4-(5-cyano-1-methylpyrrol-3-yl)pyridin-2-yl]-3,5-dimethylpyrazol-1-yl}propanoic acid
• 别名: 3-{4-[6-amino-5-cyano-4-(5-cyano-1-methyl-1H-pyrrol-3-yl)pyridin-2-yl]-3,5-dimethyl-1H-pyrazol-1-yl}propanoic acid

理论计算性质

JChem

• Acid pKa: 4.1913667
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 0.24912739
• LogD (pH = 7.4): -1.4518269
• Log P: 1.3416964
• 摩尔折射率: 119.2202 cm^3
• 极化性: 41.977894 Å^3
• 极化表面积: 146.54 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: 6
• 质子供体: 2
• Log P: 2.69
• LOG S: -4.21
• 极化表面积: 146.54 Å^2
• 可自由旋转的化学键: 5