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

• ChemBase编号: 412893
• 分子式: C14H16N4O3S
• 平均质量: 320.36684
• 单一同位素质量: 320.09431139
• SMILES: N1(C(Cc2c(C1)nc[nH]2)C(=O)O)C(=O)CCc1c(ncs1)C
• Canonical SMILES: OC(=O)C1Cc2[nH]cnc2CN1C(=O)CCc1scnc1C
• InChI: InChI=1S/C14H16N4O3S/c1-8-12(22-7-17-8)2-3-13(19)18-5-10-9(15-6-16-10)4-11(18)14(20)21/h6-7,11H,2-5H2,1H3,(H,15,16)(H,20,21)
• InChIKey: ZTSBZOZUFJFJIK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.8812513
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.6151557
• LogD (pH = 7.4): -2.8431525
• Log P: -1.5359002
• 摩尔折射率: 79.4928 cm^3
• 极化性: 30.292816 Å^3
• 极化表面积: 99.18 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -0.4
• LOG S: -2.5
• 极化表面积: 99.18 Å^2
• 可自由旋转的化学键: 4