2-(4-chloro-3-methyl-1H-pyrazol-1-yl)-N-methyl-N-{[3-(pyridin-2-yl)-1,2,4-oxadiazol-5-yl]methyl}acetamide

• ChemBase编号: 553398
• 分子式: C15H15ClN6O2
• 平均质量: 346.7716
• 单一同位素质量: 346.09450143
• SMILES: n1c(noc1CN(C(=O)Cn1nc(c(c1)Cl)C)C)c1ncccc1
• Canonical SMILES: O=C(N(Cc1onc(n1)c1ccccn1)C)Cn1cc(c(n1)C)Cl
• InChI: InChI=1S/C15H15ClN6O2/c1-10-11(16)7-22(19-10)9-14(23)21(2)8-13-18-15(20-24-13)12-5-3-4-6-17-12/h3-7H,8-9H2,1-2H3
• InChIKey: IJNNYXGNZRDVQK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.5054924
• LogD (pH = 7.4): 1.5056303
• Log P: 1.505632
• 摩尔折射率: 109.4958 cm^3
• 极化性: 33.556072 Å^3
• 极化表面积: 89.94 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: 6
• 质子供体: 0
• Log P: 1.77
• LOG S: -3.24
• 极化表面积: 89.94 Å^2
• 可自由旋转的化学键: 5