2-{4-[6-amino-5-cyano-4-(5-cyano-1-methyl-1H-pyrrol-3-yl)pyridin-2-yl]phenoxy}acetic acid

• ChemBase编号: 603578
• 分子式: C20H15N5O3
• 平均质量: 373.3648
• 单一同位素质量: 373.11748937
• SMILES: c1(c2c(c(nc(c2)c2ccc(OCC(=O)O)cc2)N)C#N)cn(c(c1)C#N)C
• Canonical SMILES: N#Cc1c(N)nc(cc1c1cn(c(c1)C#N)C)c1ccc(cc1)OCC(=O)O
• InChI: InChI=1S/C20H15N5O3/c1-25-10-13(6-14(25)8-21)16-7-18(24-20(23)17(16)9-22)12-2-4-15(5-3-12)28-11-19(26)27/h2-7,10H,11H2,1H3,(H2,23,24)(H,26,27)
• InChIKey: KQVGJGJIWYECOK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.6534495
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 0.5460528
• LogD (pH = 7.4): -0.8910006
• Log P: 2.140214
• 摩尔折射率: 102.3394 cm^3
• 极化性: 40.470406 Å^3
• 极化表面积: 137.95 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: 2.83
• LOG S: -4.21
• 极化表面积: 137.95 Å^2
• 可自由旋转的化学键: 5