4-{5-[(4-chloro-3,5-dimethyl-1H-pyrazol-1-yl)methyl]-1,2,4-oxadiazol-3-yl}pyridine

• ChemBase编号: 512291
• 分子式: C13H12ClN5O
• 平均质量: 289.72028
• 单一同位素质量: 289.07303771
• SMILES: n1(nc(c(c1C)Cl)C)Cc1nc(no1)c1ccncc1
• Canonical SMILES: Cc1nn(c(c1Cl)C)Cc1onc(n1)c1ccncc1
• InChI: InChI=1S/C13H12ClN5O/c1-8-12(14)9(2)19(17-8)7-11-16-13(18-20-11)10-3-5-15-6-4-10/h3-6H,7H2,1-2H3
• InChIKey: UXCARORTOJSOMT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{5-[(4-chloro-3,5-dimethyl-1H-pyrazol-1-yl)methyl]-1,2,4-oxadiazol-3-yl}pyridine
• IUPAC传统名: 4-{5-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]-1,2,4-oxadiazol-3-yl}pyridine
• 别名: 4-{5-[(4-chloro-3,5-dimethyl-1H-pyrazol-1-yl)methyl]-1,2,4-oxadiazol-3-yl}pyridine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.070579
• LogD (pH = 7.4): 2.0715907
• Log P: 2.0716035
• 摩尔折射率: 97.3173 cm^3
• 极化性: 28.454563 Å^3
• 极化表面积: 69.63 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.54
• LOG S: -2.63
• 极化表面积: 69.63 Å^2
• 可自由旋转的化学键: 3