5-[(3-cyclopropyl-1H-1,2,4-triazol-1-yl)methyl]-3-(diphenylmethyl)-1,2,4-oxadiazole

• ChemBase编号: 610575
• 分子式: C21H19N5O
• 平均质量: 357.40846
• 单一同位素质量: 357.15896025
• SMILES: c1(nc(on1)Cn1nc(nc1)C1CC1)C(c1ccccc1)c1ccccc1
• Canonical SMILES: C1CC1c1ncn(n1)Cc1onc(n1)C(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C21H19N5O/c1-3-7-15(8-4-1)19(16-9-5-2-6-10-16)21-23-18(27-25-21)13-26-14-22-20(24-26)17-11-12-17/h1-10,14,17,19H,11-13H2
• InChIKey: QRPYWWREHMOJAO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[(3-cyclopropyl-1H-1,2,4-triazol-1-yl)methyl]-3-(diphenylmethyl)-1,2,4-oxadiazole
• IUPAC传统名: 5-[(3-cyclopropyl-1,2,4-triazol-1-yl)methyl]-3-(diphenylmethyl)-1,2,4-oxadiazole
• 别名: 5-[(3-cyclopropyl-1H-1,2,4-triazol-1-yl)methyl]-3-(diphenylmethyl)-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): 4.599903
• LogD (pH = 7.4): 4.600025
• Log P: 4.6000266
• 摩尔折射率: 114.7306 cm^3
• 极化性: 38.372013 Å^3
• 极化表面积: 69.63 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: 2.57
• LOG S: -4.0
• 极化表面积: 69.63 Å^2
• 可自由旋转的化学键: 6