5-(1,3-thiazol-4-ylmethyl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-6-carboxylic acid

• ChemBase编号: 720328
• 分子式: C11H12N4O2S
• 平均质量: 264.30358
• 单一同位素质量: 264.06809664
• SMILES: N1(C(Cc2c(nc[nH]2)C1)C(=O)O)Cc1ncsc1
• Canonical SMILES: OC(=O)C1Cc2[nH]cnc2CN1Cc1ncsc1
• InChI: InChI=1S/C11H12N4O2S/c16-11(17)10-1-8-9(13-5-12-8)3-15(10)2-7-4-18-6-14-7/h4-6,10H,1-3H2,(H,12,13)(H,16,17)
• InChIKey: RZFJSOZFWNRWHW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(1,3-thiazol-4-ylmethyl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-6-carboxylic acid
• IUPAC传统名: 5-(1,3-thiazol-4-ylmethyl)-1H,4H,6H,7H-imidazo[4,5-c]pyridine-6-carboxylic acid
• 别名: 5-(1,3-thiazol-4-ylmethyl)-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine-6-carboxylic acid

理论计算性质

JChem

• Acid pKa: 1.487104
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.7422278
• LogD (pH = 7.4): -2.8054798
• Log P: -1.7590094
• 摩尔折射率: 65.4595 cm^3
• 极化性: 25.124744 Å^3
• 极化表面积: 82.11 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: 5
• 质子供体: 2
• Log P: -1.11
• LOG S: -2.24
• 极化表面积: 82.11 Å^2
• 可自由旋转的化学键: 3