5-(1-benzyl-1H-pyrazole-4-carbonyl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-6-carboxylic acid

• ChemBase编号: 426200
• 分子式: C18H17N5O3
• 平均质量: 351.35928
• 单一同位素质量: 351.13313943
• SMILES: N1(C(=O)c2cn(nc2)Cc2ccccc2)C(Cc2c(C1)nc[nH]2)C(=O)O
• Canonical SMILES: OC(=O)C1Cc2[nH]cnc2CN1C(=O)c1cnn(c1)Cc1ccccc1
• InChI: InChI=1S/C18H17N5O3/c24-17(13-7-21-22(9-13)8-12-4-2-1-3-5-12)23-10-15-14(19-11-20-15)6-16(23)18(25)26/h1-5,7,9,11,16H,6,8,10H2,(H,19,20)(H,25,26)
• InChIKey: APLKQFVSYYHJSG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(1-benzyl-1H-pyrazole-4-carbonyl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-6-carboxylic acid
• IUPAC传统名: 5-(1-benzylpyrazole-4-carbonyl)-1H,4H,6H,7H-imidazo[4,5-c]pyridine-6-carboxylic acid
• 别名: 5-[(1-benzyl-1H-pyrazol-4-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: 3.1133096
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.85281724
• LogD (pH = 7.4): -2.0743315
• Log P: -0.7779744
• 摩尔折射率: 104.6184 cm^3
• 极化性: 34.944565 Å^3
• 极化表面积: 104.11 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: -0.62
• LOG S: -2.54
• 极化表面积: 104.11 Å^2
• 可自由旋转的化学键: 4