6-{1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-5-sulfonyl}-2-methyl-1,3-benzothiazole

• ChemBase编号: 527922
• 分子式: C14H14N4O2S2
• 平均质量: 334.41656
• 单一同位素质量: 334.05581771
• SMILES: S(=O)(=O)(N1Cc2c([nH]cn2)CC1)c1cc2sc(nc2cc1)C
• Canonical SMILES: Cc1nc2c(s1)cc(cc2)S(=O)(=O)N1CCc2c(C1)nc[nH]2
• InChI: InChI=1S/C14H14N4O2S2/c1-9-17-12-3-2-10(6-14(12)21-9)22(19,20)18-5-4-11-13(7-18)16-8-15-11/h2-3,6,8H,4-5,7H2,1H3,(H,15,16)
• InChIKey: ISZOROMSYDUBGQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-{1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-5-sulfonyl}-2-methyl-1,3-benzothiazole
• IUPAC传统名: 6-{1H,4H,6H,7H-imidazo[4,5-c]pyridine-5-sulfonyl}-2-methyl-1,3-benzothiazole
• 别名: 5-[(2-methyl-1,3-benzothiazol-6-yl)sulfonyl]-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine

理论计算性质

JChem

• Acid pKa: 12.431983
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.18735641
• LogD (pH = 7.4): 0.6926104
• Log P: 0.7085825
• 摩尔折射率: 83.8634 cm^3
• 极化性: 33.889835 Å^3
• 极化表面积: 78.95 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.15
• LOG S: -2.61
• 极化表面积: 78.95 Å^2
• 可自由旋转的化学键: 1