5-(4-methyl-1,3-oxazol-5-yl)-3-(1-phenylcyclopropyl)-1-propyl-1H-1,2,4-triazole

• ChemBase编号: 578569
• 分子式: C18H20N4O
• 平均质量: 308.3776
• 单一同位素质量: 308.16371128
• SMILES: c1(nc(C2(CC2)c2ccccc2)nn1CCC)c1c(nco1)C
• Canonical SMILES: CCCn1nc(nc1c1ocnc1C)C1(CC1)c1ccccc1
• InChI: InChI=1S/C18H20N4O/c1-3-11-22-16(15-13(2)19-12-23-15)20-17(21-22)18(9-10-18)14-7-5-4-6-8-14/h4-8,12H,3,9-11H2,1-2H3
• InChIKey: FTDZGBJNUPCXLL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(4-methyl-1,3-oxazol-5-yl)-3-(1-phenylcyclopropyl)-1-propyl-1H-1,2,4-triazole
• IUPAC传统名: 5-(4-methyl-1,3-oxazol-5-yl)-3-(1-phenylcyclopropyl)-1-propyl-1,2,4-triazole
• 别名: 5-(4-methyl-1,3-oxazol-5-yl)-3-(1-phenylcyclopropyl)-1-propyl-1H-1,2,4-triazole

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.588382
• LogD (pH = 7.4): 3.588384
• Log P: 3.588384
• 摩尔折射率: 120.8021 cm^3
• 极化性: 34.033802 Å^3
• 极化表面积: 56.74 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: 4
• 质子供体: 0
• Log P: 3.24
• LOG S: -4.22
• 极化表面积: 56.74 Å^2
• 可自由旋转的化学键: 5