3-{[4-(2-phenylethyl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl]methyl}pyridine

• ChemBase编号: 824771
• 分子式: C20H22N4
• 平均质量: 318.41548
• 单一同位素质量: 318.18444672
• SMILES: c12C(N(Cc3cnccc3)CCc1[nH]cn2)CCc1ccccc1
• Canonical SMILES: c1ccc(cc1)CCC1N(CCc2c1nc[nH]2)Cc1cccnc1
• InChI: InChI=1S/C20H22N4/c1-2-5-16(6-3-1)8-9-19-20-18(22-15-23-20)10-12-24(19)14-17-7-4-11-21-13-17/h1-7,11,13,15,19H,8-10,12,14H2,(H,22,23)
• InChIKey: IZPSSTBTYCEUOK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[4-(2-phenylethyl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl]methyl}pyridine
• IUPAC传统名: 3-{[4-(2-phenylethyl)-1H,4H,6H,7H-imidazo[4,5-c]pyridin-5-yl]methyl}pyridine
• 别名: 4-(2-phenylethyl)-5-(pyridin-3-ylmethyl)-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine

理论计算性质

JChem

• Acid pKa: 13.0001955
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.2550682
• LogD (pH = 7.4): 2.6316125
• Log P: 2.7852926
• 摩尔折射率: 96.5004 cm^3
• 极化性: 37.145096 Å^3
• 极化表面积: 44.81 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: 1
• Log P: 2.17
• LOG S: -2.08
• 极化表面积: 44.81 Å^2
• 可自由旋转的化学键: 5