3-cyclopentyl-5-(1,2-oxazol-3-yl)-1-(2-phenylethyl)-1H-1,2,4-triazole

• ChemBase编号: 697282
• 分子式: C18H20N4O
• 平均质量: 308.3776
• 单一同位素质量: 308.16371128
• SMILES: n1c(n(nc1C1CCCC1)CCc1ccccc1)c1nocc1
• Canonical SMILES: c1ccc(cc1)CCn1nc(nc1c1ccon1)C1CCCC1
• InChI: InChI=1S/C18H20N4O/c1-2-6-14(7-3-1)10-12-22-18(16-11-13-23-21-16)19-17(20-22)15-8-4-5-9-15/h1-3,6-7,11,13,15H,4-5,8-10,12H2
• InChIKey: KXRWYDDMEIPRBP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-cyclopentyl-5-(1,2-oxazol-3-yl)-1-(2-phenylethyl)-1H-1,2,4-triazole
• IUPAC传统名: 3-cyclopentyl-5-(1,2-oxazol-3-yl)-1-(2-phenylethyl)-1,2,4-triazole
• 别名: 3-cyclopentyl-5-isoxazol-3-yl-1-(2-phenylethyl)-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): 4.6426325
• LogD (pH = 7.4): 4.6426353
• Log P: 4.6426353
• 摩尔折射率: 110.9003 cm^3
• 极化性: 34.042553 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: 3.38
• LOG S: -4.34
• 极化表面积: 56.74 Å^2
• 可自由旋转的化学键: 5