5-{5-methyl-12-oxo-2,8,11-triazatricyclo[7.5.0.02,7]tetradeca-1(9),3,5,7-tetraen-14-yl}thiophene-2-carboxylic acid

• ChemBase编号: 543225
• 分子式: C17H15N3O3S
• 平均质量: 341.3843
• 单一同位素质量: 341.08341236
• SMILES: c12n3c(nc1CNC(=O)CC2c1sc(cc1)C(=O)O)cc(cc3)C
• Canonical SMILES: O=C1NCc2c(C(C1)c1ccc(s1)C(=O)O)n1c(n2)cc(cc1)C
• InChI: InChI=1S/C17H15N3O3S/c1-9-4-5-20-14(6-9)19-11-8-18-15(21)7-10(16(11)20)12-2-3-13(24-12)17(22)23/h2-6,10H,7-8H2,1H3,(H,18,21)(H,22,23)
• InChIKey: ZMECYNMNWYZXOQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{5-methyl-12-oxo-2,8,11-triazatricyclo[7.5.0.0^2,^7]tetradeca-1(9),3,5,7-tetraen-14-yl}thiophene-2-carboxylic acid
• IUPAC传统名: 5-{5-methyl-12-oxo-2,8,11-triazatricyclo[7.5.0.0^2,^7]tetradeca-1(9),3,5,7-tetraen-14-yl}thiophene-2-carboxylic acid
• 别名: 5-(9-methyl-3-oxo-2,3,4,5-tetrahydro-1H-pyrido[1',2':1,2]imidazo[4,5-c]azepin-5-yl)thiophene-2-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.3346958
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.3163836
• LogD (pH = 7.4): -1.6000565
• Log P: -0.07590509
• 摩尔折射率: 90.221 cm^3
• 极化性: 33.553257 Å^3
• 极化表面积: 83.7 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.43
• LOG S: -2.91
• 极化表面积: 83.7 Å^2
• 可自由旋转的化学键: 2