4-(2-phenylethyl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine

• ChemBase编号: 570727
• 分子式: C14H17N3
• 平均质量: 227.30488
• 单一同位素质量: 227.14224756
• SMILES: c12nc[nH]c1CCNC2CCc1ccccc1
• Canonical SMILES: c1ccc(cc1)CCC1NCCc2c1nc[nH]2
• InChI: InChI=1S/C14H17N3/c1-2-4-11(5-3-1)6-7-12-14-13(8-9-15-12)16-10-17-14/h1-5,10,12,15H,6-9H2,(H,16,17)
• InChIKey: PQJZTJQBRRCCRW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(2-phenylethyl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine
• IUPAC传统名: 4-(2-phenylethyl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine
• 别名: 4-(2-phenylethyl)-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine

理论计算性质

JChem

• Acid pKa: 13.005246
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): -0.6135417
• LogD (pH = 7.4): 0.91849846
• Log P: 1.8954439
• 摩尔折射率: 68.75 cm^3
• 极化性: 26.60091 Å^3
• 极化表面积: 40.71 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: 2
• 质子供体: 2
• Log P: 1.66
• LOG S: -1.27
• 极化表面积: 40.71 Å^2
• 可自由旋转的化学键: 3