2-(2-methoxy-1-{4-phenyl-5-[1-(prop-2-en-1-yl)-1H-pyrazol-4-yl]-1H-imidazol-1-yl}ethyl)pyridine

• ChemBase编号: 676492
• 分子式: C23H23N5O
• 平均质量: 385.46162
• 单一同位素质量: 385.19026038
• SMILES: n1(c(c2cn(nc2)CC=C)c(nc1)c1ccccc1)C(c1ncccc1)COC
• Canonical SMILES: COCC(n1cnc(c1c1cnn(c1)CC=C)c1ccccc1)c1ccccn1
• InChI: InChI=1S/C23H23N5O/c1-3-13-27-15-19(14-26-27)23-22(18-9-5-4-6-10-18)25-17-28(23)21(16-29-2)20-11-7-8-12-24-20/h3-12,14-15,17,21H,1,13,16H2,2H3
• InChIKey: CCGLGVNRJKKKBV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-methoxy-1-{4-phenyl-5-[1-(prop-2-en-1-yl)-1H-pyrazol-4-yl]-1H-imidazol-1-yl}ethyl)pyridine
• IUPAC传统名: 2-(2-methoxy-1-{4-phenyl-5-[1-(prop-2-en-1-yl)pyrazol-4-yl]imidazol-1-yl}ethyl)pyridine
• 别名: 2-{1-[5-(1-allyl-1H-pyrazol-4-yl)-4-phenyl-1H-imidazol-1-yl]-2-methoxyethyl}pyridine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.4388192
• LogD (pH = 7.4): 3.588913
• Log P: 3.5911174
• 摩尔折射率: 124.4758 cm^3
• 极化性: 46.043026 Å^3
• 极化表面积: 57.76 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.8
• LOG S: -3.96
• 极化表面积: 57.76 Å^2
• 可自由旋转的化学键: 8