4-ethyl-3-{2-[5-(1-ethyl-1H-pyrazol-4-yl)-4-phenyl-1H-imidazol-1-yl]ethyl}-4H-1,2,4-triazole

• ChemBase编号: 834143
• 分子式: C20H23N7
• 平均质量: 361.44352
• 单一同位素质量: 361.20149377
• SMILES: c1(c2c(ncn2CCc2n(cnn2)CC)c2ccccc2)cn(nc1)CC
• Canonical SMILES: CCn1ncc(c1)c1n(CCc2nncn2CC)cnc1c1ccccc1
• InChI: InChI=1S/C20H23N7/c1-3-25-15-22-24-18(25)10-11-26-14-21-19(16-8-6-5-7-9-16)20(26)17-12-23-27(4-2)13-17/h5-9,12-15H,3-4,10-11H2,1-2H3
• InChIKey: WXVFWTVDZUPKHA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.8624704
• LogD (pH = 7.4): 1.9975414
• Log P: 1.9996367
• 摩尔折射率: 118.7947 cm^3
• 极化性: 42.13947 Å^3
• 极化表面积: 66.35 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.43
• LOG S: -3.06
• 极化表面积: 66.35 Å^2
• 可自由旋转的化学键: 7