5-(3,3-diphenylpropanoyl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-6-carboxylic acid

• ChemBase编号: 763995
• 分子式: C22H21N3O3
• 平均质量: 375.42044
• 单一同位素质量: 375.15829155
• SMILES: N1(C(=O)CC(c2ccccc2)c2ccccc2)C(Cc2c(C1)nc[nH]2)C(=O)O
• Canonical SMILES: OC(=O)C1Cc2[nH]cnc2CN1C(=O)CC(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C22H21N3O3/c26-21(25-13-19-18(23-14-24-19)12-20(25)22(27)28)11-17(15-7-3-1-4-8-15)16-9-5-2-6-10-16/h1-10,14,17,20H,11-13H2,(H,23,24)(H,27,28)
• InChIKey: CHSBTFHWTXJOQL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.7380035
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.874561
• LogD (pH = 7.4): -0.35303447
• Log P: 0.9550825
• 摩尔折射率: 104.3984 cm^3
• 极化性: 40.206825 Å^3
• 极化表面积: 86.29 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.56
• LOG S: -4.12
• 极化表面积: 86.29 Å^2
• 可自由旋转的化学键: 5