5-{8-thiatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-6-ylmethyl}-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-4-carboxylic acid

• ChemBase编号: 653173
• 分子式: C20H17N3O2S
• 平均质量: 363.43288
• 单一同位素质量: 363.1041478
• SMILES: N1(C(c2c([nH]cn2)CC1)C(=O)O)Cc1c2sc3c(c2ccc1)cccc3
• Canonical SMILES: OC(=O)C1N(CCc2c1nc[nH]2)Cc1cccc2c1sc1c2cccc1
• InChI: InChI=1S/C20H17N3O2S/c24-20(25)18-17-15(21-11-22-17)8-9-23(18)10-12-4-3-6-14-13-5-1-2-7-16(13)26-19(12)14/h1-7,11,18H,8-10H2,(H,21,22)(H,24,25)
• InChIKey: HVTOPOFHHJFALB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{8-thiatricyclo[7.4.0.0^2,^7]trideca-1(9),2(7),3,5,10,12-hexaen-6-ylmethyl}-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-4-carboxylic acid
• IUPAC传统名: 5-{8-thiatricyclo[7.4.0.0^2,^7]trideca-1(9),2(7),3,5,10,12-hexaen-6-ylmethyl}-1H,4H,6H,7H-imidazo[4,5-c]pyridine-4-carboxylic acid
• 别名: 5-(dibenzo[b,d]thien-4-ylmethyl)-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.3045738
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.6225951
• LogD (pH = 7.4): 1.1733252
• Log P: 1.6711811
• 摩尔折射率: 100.4979 cm^3
• 极化性: 40.85987 Å^3
• 极化表面积: 69.22 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: 4
• 质子供体: 2
• Log P: 2.51
• LOG S: -7.17
• 极化表面积: 69.22 Å^2
• 可自由旋转的化学键: 3