4-[4-methoxy-3-(prop-2-en-1-yl)phenyl]-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine

• ChemBase编号: 604957
• 分子式: C16H19N3O
• 平均质量: 269.34156
• 单一同位素质量: 269.15281224
• SMILES: c12C(c3cc(c(cc3)OC)CC=C)NCCc2[nH]cn1
• Canonical SMILES: C=CCc1cc(ccc1OC)C1NCCc2c1nc[nH]2
• InChI: InChI=1S/C16H19N3O/c1-3-4-11-9-12(5-6-14(11)20-2)15-16-13(7-8-17-15)18-10-19-16/h3,5-6,9-10,15,17H,1,4,7-8H2,2H3,(H,18,19)
• InChIKey: XMCFLBKZMGWURR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[4-methoxy-3-(prop-2-en-1-yl)phenyl]-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine
• IUPAC传统名: 4-[4-methoxy-3-(prop-2-en-1-yl)phenyl]-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine
• 别名: 4-(3-allyl-4-methoxyphenyl)-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine

理论计算性质

JChem

• Acid pKa: 12.94398
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.4128615
• LogD (pH = 7.4): 1.7998418
• Log P: 2.1031137
• 摩尔折射率: 80.1445 cm^3
• 极化性: 30.776997 Å^3
• 极化表面积: 49.94 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.74
• LOG S: -1.65
• 极化表面积: 49.94 Å^2
• 可自由旋转的化学键: 4