5-[3-(5-methylthiophen-2-yl)-1H-pyrazole-5-carbonyl]-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-6-carboxylic acid

• ChemBase编号: 790443
• 分子式: C16H15N5O3S
• 平均质量: 357.387
• 单一同位素质量: 357.08956037
• SMILES: N1(C(=O)c2cc(n[nH]2)c2sc(cc2)C)C(Cc2c(C1)nc[nH]2)C(=O)O
• Canonical SMILES: OC(=O)C1Cc2[nH]cnc2CN1C(=O)c1[nH]nc(c1)c1ccc(s1)C
• InChI: InChI=1S/C16H15N5O3S/c1-8-2-3-14(25-8)10-4-11(20-19-10)15(22)21-6-12-9(17-7-18-12)5-13(21)16(23)24/h2-4,7,13H,5-6H2,1H3,(H,17,18)(H,19,20)(H,23,24)
• InChIKey: NXYSSPSRTCUNEI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[3-(5-methylthiophen-2-yl)-1H-pyrazole-5-carbonyl]-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-6-carboxylic acid
• IUPAC传统名: 5-[5-(5-methylthiophen-2-yl)-2H-pyrazole-3-carbonyl]-1H,4H,6H,7H-imidazo[4,5-c]pyridine-6-carboxylic acid
• 别名: 5-{[3-(5-methyl-2-thienyl)-1H-pyrazol-5-yl]carbonyl}-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine-6-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.8327003
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -0.2807585
• LogD (pH = 7.4): -1.5215824
• Log P: -0.1989323
• 摩尔折射率: 91.3777 cm^3
• 极化性: 34.984356 Å^3
• 极化表面积: 114.97 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: 3
• Log P: -0.51
• LOG S: -2.68
• 极化表面积: 114.97 Å^2
• 可自由旋转的化学键: 3