3-cyclopropyl-5-(5-cyclopropyl-1,3-oxazol-4-yl)-1-(2-methoxyphenyl)-1H-1,2,4-triazole

• ChemBase编号: 354343
• 分子式: C18H18N4O2
• 平均质量: 322.36112
• 单一同位素质量: 322.14297584
• SMILES: c1(n(nc(n1)C1CC1)c1c(OC)cccc1)c1c(C2CC2)ocn1
• Canonical SMILES: COc1ccccc1n1nc(nc1c1ncoc1C1CC1)C1CC1
• InChI: InChI=1S/C18H18N4O2/c1-23-14-5-3-2-4-13(14)22-18(20-17(21-22)12-8-9-12)15-16(11-6-7-11)24-10-19-15/h2-5,10-12H,6-9H2,1H3
• InChIKey: UHXWXYAVZKXRFE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-cyclopropyl-5-(5-cyclopropyl-1,3-oxazol-4-yl)-1-(2-methoxyphenyl)-1H-1,2,4-triazole
• IUPAC传统名: 3-cyclopropyl-5-(5-cyclopropyl-1,3-oxazol-4-yl)-1-(2-methoxyphenyl)-1,2,4-triazole
• 别名: 3-cyclopropyl-5-(5-cyclopropyl-1,3-oxazol-4-yl)-1-(2-methoxyphenyl)-1H-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): 3.3247774
• LogD (pH = 7.4): 3.324779
• Log P: 3.324779
• 摩尔折射率: 99.8627 cm^3
• 极化性: 34.744648 Å^3
• 极化表面积: 65.97 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: 2.94
• LOG S: -4.06
• 极化表面积: 65.97 Å^2
• 可自由旋转的化学键: 5