5-[6-amino-5-cyano-4-(5-cyano-1-methyl-1H-pyrrol-3-yl)pyridin-2-yl]thiophene-3-carboxylic acid

• ChemBase编号: 773687
• 分子式: C17H11N5O2S
• 平均质量: 349.36654
• 单一同位素质量: 349.06334562
• SMILES: c1(c2c(c(nc(c3cc(cs3)C(=O)O)c2)N)C#N)cn(c(c1)C#N)C
• Canonical SMILES: N#Cc1c(N)nc(cc1c1cc(n(c1)C)C#N)c1scc(c1)C(=O)O
• InChI: InChI=1S/C17H11N5O2S/c1-22-7-9(2-11(22)5-18)12-4-14(21-16(20)13(12)6-19)15-3-10(8-25-15)17(23)24/h2-4,7-8H,1H3,(H2,20,21)(H,23,24)
• InChIKey: VOUKAPZLNMVBSK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[6-amino-5-cyano-4-(5-cyano-1-methyl-1H-pyrrol-3-yl)pyridin-2-yl]thiophene-3-carboxylic acid
• IUPAC传统名: 5-[6-amino-5-cyano-4-(5-cyano-1-methylpyrrol-3-yl)pyridin-2-yl]thiophene-3-carboxylic acid
• 别名: 5-[6-amino-5-cyano-4-(5-cyano-1-methyl-1H-pyrrol-3-yl)pyridin-2-yl]thiophene-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.5477405
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.62084305
• LogD (pH = 7.4): -0.7904312
• Log P: 2.4459658
• 摩尔折射率: 93.9377 cm^3
• 极化性: 36.615368 Å^3
• 极化表面积: 128.72 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 3.43
• LOG S: -4.94
• 极化表面积: 128.72 Å^2
• 可自由旋转的化学键: 3