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

• ChemBase编号: 734282
• 分子式: C16H16ClN5O2
• 平均质量: 345.78354
• 单一同位素质量: 345.09925246
• SMILES: c1(nn(c2c1c(Cl)ccc2)C)CN1C(Cc2c(C1)[nH]cn2)C(=O)O
• Canonical SMILES: OC(=O)C1Cc2nc[nH]c2CN1Cc1nn(c2c1c(Cl)ccc2)C
• InChI: InChI=1S/C16H16ClN5O2/c1-21-13-4-2-3-9(17)15(13)12(20-21)7-22-6-11-10(18-8-19-11)5-14(22)16(23)24/h2-4,8,14H,5-7H2,1H3,(H,18,19)(H,23,24)
• InChIKey: JTRJXYKDZSXEAX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 1.2183731
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.39961594
• LogD (pH = 7.4): -1.1207856
• Log P: -0.35517645
• 摩尔折射率: 100.121 cm^3
• 极化性: 35.22139 Å^3
• 极化表面积: 87.04 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: 0.98
• LOG S: -4.63
• 极化表面积: 87.04 Å^2
• 可自由旋转的化学键: 3