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

• ChemBase编号: 317268
• 分子式: C14H13ClN4O
• 平均质量: 288.73222
• 单一同位素质量: 288.07778874
• SMILES: n1c(oc(n1)C)c1ccc(cc1)CCn1ncc(c1)Cl
• Canonical SMILES: Clc1cnn(c1)CCc1ccc(cc1)c1nnc(o1)C
• InChI: InChI=1S/C14H13ClN4O/c1-10-17-18-14(20-10)12-4-2-11(3-5-12)6-7-19-9-13(15)8-16-19/h2-5,8-9H,6-7H2,1H3
• InChIKey: MSGDIWLZYQQKCL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.1475446
• LogD (pH = 7.4): 2.1475594
• Log P: 2.1475596
• 摩尔折射率: 99.6017 cm^3
• 极化性: 29.319492 Å^3
• 极化表面积: 56.74 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.65
• LOG S: -2.71
• 极化表面积: 56.74 Å^2
• 可自由旋转的化学键: 4