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

• ChemBase编号: 702085
• 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(c2c([nH]cn2)CC1)C(=O)O
• Canonical SMILES: OC(=O)C1N(CCc2c1nc[nH]2)Cc1nn(c2c1c(Cl)ccc2)C
• InChI: InChI=1S/C16H16ClN5O2/c1-21-12-4-2-3-9(17)13(12)11(20-21)7-22-6-5-10-14(19-8-18-10)15(22)16(23)24/h2-4,8,15H,5-7H2,1H3,(H,18,19)(H,23,24)
• InChIKey: YLCLVCSJCFRVGU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 0.9138415
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.020167438
• LogD (pH = 7.4): -0.6895168
• Log P: 0.001434601
• 摩尔折射率: 100.4372 cm^3
• 极化性: 35.14537 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: 0.65
• LOG S: -4.35
• 极化表面积: 87.04 Å^2
• 可自由旋转的化学键: 3