2-methyl-6-(4-phenyl-1-{[1-(prop-2-en-1-yl)pyrrolidin-3-yl]methyl}-1H-imidazol-5-yl)pyridine

• ChemBase编号: 665045
• 分子式: C23H26N4
• 平均质量: 358.47934
• 单一同位素质量: 358.21574685
• SMILES: c1(n(cnc1c1ccccc1)CC1CN(CC1)CC=C)c1nc(ccc1)C
• Canonical SMILES: C=CCN1CCC(C1)Cn1cnc(c1c1cccc(n1)C)c1ccccc1
• InChI: InChI=1S/C23H26N4/c1-3-13-26-14-12-19(15-26)16-27-17-24-22(20-9-5-4-6-10-20)23(27)21-11-7-8-18(2)25-21/h3-11,17,19H,1,12-16H2,2H3
• InChIKey: WHYQEJXFQYLXTD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-6-(4-phenyl-1-{[1-(prop-2-en-1-yl)pyrrolidin-3-yl]methyl}-1H-imidazol-5-yl)pyridine
• IUPAC传统名: 2-methyl-6-(5-phenyl-3-{[1-(prop-2-en-1-yl)pyrrolidin-3-yl]methyl}imidazol-4-yl)pyridine
• 别名: 2-{1-[(1-allylpyrrolidin-3-yl)methyl]-4-phenyl-1H-imidazol-5-yl}-6-methylpyridine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.35828066
• LogD (pH = 7.4): 1.7712538
• Log P: 3.7939467
• 摩尔折射率: 110.482 cm^3
• 极化性: 45.29801 Å^3
• 极化表面积: 33.95 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.6
• LOG S: -3.88
• 极化表面积: 33.95 Å^2
• 可自由旋转的化学键: 6