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

• ChemBase编号: 712906
• 分子式: C21H23N3O
• 平均质量: 333.42682
• 单一同位素质量: 333.18411237
• SMILES: c12C(N(Cc3c(O)cccc3)CCc1[nH]cn2)CCc1ccccc1
• Canonical SMILES: Oc1ccccc1CN1CCc2c(C1CCc1ccccc1)nc[nH]2
• InChI: InChI=1S/C21H23N3O/c25-20-9-5-4-8-17(20)14-24-13-12-18-21(23-15-22-18)19(24)11-10-16-6-2-1-3-7-16/h1-9,15,19,25H,10-14H2,(H,22,23)
• InChIKey: DYPFMQBPMZZKNV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.027352
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.189891
• LogD (pH = 7.4): 2.702171
• Log P: 3.1133337
• 摩尔折射率: 100.6382 cm^3
• 极化性: 38.6432 Å^3
• 极化表面积: 52.15 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: 3
• 质子供体: 2
• Log P: 2.92
• LOG S: -3.54
• 极化表面积: 52.15 Å^2
• 可自由旋转的化学键: 5