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

• ChemBase编号: 671246
• 分子式: C19H18N6O
• 平均质量: 346.38582
• 单一同位素质量: 346.15420923
• SMILES: c1(nnc(o1)Cn1nc(cc1)c1cc(c2n(ccn2)C)ccc1)C1CC1
• Canonical SMILES: Cn1ccnc1c1cccc(c1)c1ccn(n1)Cc1nnc(o1)C1CC1
• InChI: InChI=1S/C19H18N6O/c1-24-10-8-20-18(24)15-4-2-3-14(11-15)16-7-9-25(23-16)12-17-21-22-19(26-17)13-5-6-13/h2-4,7-11,13H,5-6,12H2,1H3
• InChIKey: MQODKDSNFLQQPG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.6460979
• LogD (pH = 7.4): 2.2243042
• Log P: 2.246098
• 摩尔折射率: 119.3838 cm^3
• 极化性: 38.102314 Å^3
• 极化表面积: 74.56 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: 5
• 质子供体: 0
• Log P: 1.08
• LOG S: -2.65
• 极化表面积: 74.56 Å^2
• 可自由旋转的化学键: 5