5-[2-(3-oxo-2,3-dihydro-1H-indazol-2-yl)acetyl]-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-6-carboxylic acid

• ChemBase编号: 350207
• 分子式: C16H15N5O4
• 平均质量: 341.3214
• 单一同位素质量: 341.11240399
• SMILES: n1(c(=O)c2c([nH]1)cccc2)CC(=O)N1C(Cc2c(C1)nc[nH]2)C(=O)O
• Canonical SMILES: OC(=O)C1Cc2[nH]cnc2CN1C(=O)Cn1[nH]c2c(c1=O)cccc2
• InChI: InChI=1S/C16H15N5O4/c22-14(7-21-15(23)9-3-1-2-4-10(9)19-21)20-6-12-11(17-8-18-12)5-13(20)16(24)25/h1-4,8,13,19H,5-7H2,(H,17,18)(H,24,25)
• InChIKey: YCRCEEFYZPQEGR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[2-(3-oxo-2,3-dihydro-1H-indazol-2-yl)acetyl]-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-6-carboxylic acid
• IUPAC传统名: 5-[2-(3-oxo-1H-indazol-2-yl)acetyl]-1H,4H,6H,7H-imidazo[4,5-c]pyridine-6-carboxylic acid
• 别名: 5-[(3-oxo-1,3-dihydro-2H-indazol-2-yl)acetyl]-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine-6-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.2471273
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -1.3276721
• LogD (pH = 7.4): -2.5504682
• Log P: -1.2516364
• 摩尔折射率: 87.5285 cm^3
• 极化性: 32.163662 Å^3
• 极化表面积: 118.63 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: -0.31
• LOG S: -2.73
• 极化表面积: 124.08 Å^2
• 可自由旋转的化学键: 3