2-({10-cyano-11-methyl-1,8-diazatricyclo[7.4.0.02,7]trideca-2,4,6,8,10,12-hexaen-13-yl}sulfanyl)propanoic acid

• ChemBase编号: 231505
• 分子式: C16H13N3O2S
• 平均质量: 311.35832
• 单一同位素质量: 311.07284767
• SMILES: c12n(c(cc(c1C#N)C)SC(C(=O)O)C)c1c(n2)cccc1
• Canonical SMILES: N#Cc1c(C)cc(n2c1nc1c2cccc1)SC(C(=O)O)C
• InChI: InChI=1S/C16H13N3O2S/c1-9-7-14(22-10(2)16(20)21)19-13-6-4-3-5-12(13)18-15(19)11(9)8-17/h3-7,10H,1-2H3,(H,20,21)
• InChIKey: CAUUPVQSWSYRID-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-({10-cyano-11-methyl-1,8-diazatricyclo[7.4.0.0^2,^7]trideca-2,4,6,8,10,12-hexaen-13-yl}sulfanyl)propanoic acid
• IUPAC传统名: 2-({10-cyano-11-methyl-1,8-diazatricyclo[7.4.0.0^2,^7]trideca-2,4,6,8,10,12-hexaen-13-yl}sulfanyl)propanoic acid
• 别名: 2-(4-Cyano-3-methyl-benzo[4,5]imidazo[1,2-a]pyridin-1-ylsulfanyl)-propionic acid

登记号

• MDL号: MFCD03972058
• PubChem SID: 164287415
• PubChem CID: 3429835

理论计算性质

• Acid pKa: 3.1650524
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.9889326
• LogD (pH = 7.4): -0.37262377
• Log P: 1.7449026
• 摩尔折射率: 85.3932 cm^3
• 极化性: 33.481194 Å^3
• 极化表面积: 78.39 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

理化性质

• 疏水性(logP): 3.377

产品相关信息

• 纯度: 95%