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

• ChemBase编号: 745875
• 分子式: C15H15ClN6O2
• 平均质量: 346.7716
• 单一同位素质量: 346.09450143
• SMILES: n1c(noc1CN(C(=O)CCn1ncc(c1)Cl)C)c1ncccc1
• Canonical SMILES: Clc1cnn(c1)CCC(=O)N(Cc1onc(n1)c1ccccn1)C
• InChI: InChI=1S/C15H15ClN6O2/c1-21(14(23)5-7-22-9-11(16)8-18-22)10-13-19-15(20-24-13)12-4-2-3-6-17-12/h2-4,6,8-9H,5,7,10H2,1H3
• InChIKey: KGLCMDQQPGBJRG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.4956698
• LogD (pH = 7.4): 1.4956844
• Log P: 1.4956846
• 摩尔折射率: 109.6037 cm^3
• 极化性: 33.63052 Å^3
• 极化表面积: 89.94 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 1.17
• LOG S: -2.73
• 极化表面积: 89.94 Å^2
• 可自由旋转的化学键: 6