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

• ChemBase编号: 435826
• 分子式: C14H13ClFN5O
• 平均质量: 321.7373232
• 单一同位素质量: 321.07926596
• SMILES: n1(c(cc(n1)C)N)Cc1nc(no1)Cc1c(cc(cc1)F)Cl
• Canonical SMILES: Fc1ccc(c(c1)Cl)Cc1noc(n1)Cn1nc(cc1N)C
• InChI: InChI=1S/C14H13ClFN5O/c1-8-4-12(17)21(19-8)7-14-18-13(20-22-14)5-9-2-3-10(16)6-11(9)15/h2-4,6H,5,7,17H2,1H3
• InChIKey: YIBUGDLEXPVRBX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-({3-[(2-chloro-4-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl}methyl)-3-methyl-1H-pyrazol-5-amine
• IUPAC传统名: 2-({3-[(2-chloro-4-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl}methyl)-5-methylpyrazol-3-amine
• 别名: 1-{[3-(2-chloro-4-fluorobenzyl)-1,2,4-oxadiazol-5-yl]methyl}-3-methyl-1H-pyrazol-5-amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.4296951
• LogD (pH = 7.4): 2.4525578
• Log P: 2.4528573
• 摩尔折射率: 92.4298 cm^3
• 极化性: 29.542875 Å^3
• 极化表面积: 82.76 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: 1
• Log P: 1.55
• LOG S: -2.87
• 极化表面积: 82.76 Å^2
• 可自由旋转的化学键: 4