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

• ChemBase编号: 580200
• 分子式: C19H20N6O
• 平均质量: 348.4017
• 单一同位素质量: 348.16985929
• SMILES: n1(c(ncc1)c1cc(Cn2nccc2)ccc1)C(c1nc(no1)CC)C
• Canonical SMILES: CCc1noc(n1)C(n1ccnc1c1cccc(c1)Cn1cccn1)C
• InChI: InChI=1S/C19H20N6O/c1-3-17-22-19(26-23-17)14(2)25-11-9-20-18(25)16-7-4-6-15(12-16)13-24-10-5-8-21-24/h4-12,14H,3,13H2,1-2H3
• InChIKey: IJJVNEVUGPVDNG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.001625
• LogD (pH = 7.4): 3.5530128
• Log P: 3.5709002
• 摩尔折射率: 120.828 cm^3
• 极化性: 37.47481 Å^3
• 极化表面积: 74.56 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: 5
• 质子供体: 0
• Log P: 1.63
• LOG S: -3.13
• 极化表面积: 74.56 Å^2
• 可自由旋转的化学键: 6