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

• ChemBase编号: 847808
• 分子式: C22H23N5
• 平均质量: 357.45152
• 单一同位素质量: 357.19534576
• SMILES: n1(c(c(nc1)c1ccccc1)c1ncc(cc1)CC)C(c1cn(nc1)C)C
• Canonical SMILES: CCc1ccc(nc1)c1c(ncn1C(c1cnn(c1)C)C)c1ccccc1
• InChI: InChI=1S/C22H23N5/c1-4-17-10-11-20(23-12-17)22-21(18-8-6-5-7-9-18)24-15-27(22)16(2)19-13-25-26(3)14-19/h5-16H,4H2,1-3H3
• InChIKey: IWRCHLYMARSYAK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-ethyl-2-{1-[1-(1-methyl-1H-pyrazol-4-yl)ethyl]-4-phenyl-1H-imidazol-5-yl}pyridine
• IUPAC传统名: 5-ethyl-2-{3-[1-(1-methylpyrazol-4-yl)ethyl]-5-phenylimidazol-4-yl}pyridine
• 别名: 5-ethyl-2-{1-[1-(1-methyl-1H-pyrazol-4-yl)ethyl]-4-phenyl-1H-imidazol-5-yl}pyridine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 4.2947116
• LogD (pH = 7.4): 4.3727264
• Log P: 4.3738303
• 摩尔折射率: 118.7355 cm^3
• 极化性: 43.62157 Å^3
• 极化表面积: 48.53 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: 0
• Log P: 3.6
• LOG S: -4.88
• 极化表面积: 48.53 Å^2
• 可自由旋转的化学键: 5