2-({4-benzyl-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl}methyl)benzoic acid

• ChemBase编号: 454860
• 分子式: C21H21N3O2
• 平均质量: 347.41034
• 单一同位素质量: 347.16337693
• SMILES: c12C(N(Cc3c(C(=O)O)cccc3)CCc1[nH]cn2)Cc1ccccc1
• Canonical SMILES: OC(=O)c1ccccc1CN1CCc2c(C1Cc1ccccc1)nc[nH]2
• InChI: InChI=1S/C21H21N3O2/c25-21(26)17-9-5-4-8-16(17)13-24-11-10-18-20(23-14-22-18)19(24)12-15-6-2-1-3-7-15/h1-9,14,19H,10-13H2,(H,22,23)(H,25,26)
• InChIKey: XXCGKUFVSXAFOH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-({4-benzyl-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl}methyl)benzoic acid
• IUPAC传统名: 2-({4-benzyl-1H,4H,6H,7H-imidazo[4,5-c]pyridin-5-yl}methyl)benzoic acid
• 别名: 2-[(4-benzyl-1,4,6,7-tetrahydro-5H-imidazo[4,5-c]pyridin-5-yl)methyl]benzoic acid

理论计算性质

JChem

• Acid pKa: 3.7186975
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.270618
• LogD (pH = 7.4): 0.9919187
• Log P: 1.4025235
• 摩尔折射率: 101.3125 cm^3
• 极化性: 38.497395 Å^3
• 极化表面积: 69.22 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: 3.24
• LOG S: -4.5
• 极化表面积: 69.22 Å^2
• 可自由旋转的化学键: 5