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

• ChemBase编号: 644705
• 分子式: C14H13ClN6O2
• 平均质量: 332.74502
• 单一同位素质量: 332.07885137
• SMILES: c1(c(cn(n1)C)Cl)C(=O)N(Cc1nc(no1)c1ncccc1)C
• Canonical SMILES: Cn1cc(c(n1)C(=O)N(Cc1onc(n1)c1ccccn1)C)Cl
• InChI: InChI=1S/C14H13ClN6O2/c1-20(14(22)12-9(15)7-21(2)18-12)8-11-17-13(19-23-11)10-5-3-4-6-16-10/h3-7H,8H2,1-2H3
• InChIKey: QNVPUSMOEFBQGD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.737423
• LogD (pH = 7.4): 1.7374232
• Log P: 1.7374232
• 摩尔折射率: 105.7039 cm^3
• 极化性: 31.544075 Å^3
• 极化表面积: 89.94 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: 6
• 质子供体: 0
• Log P: 0.35
• LOG S: -3.23
• 极化表面积: 89.94 Å^2
• 可自由旋转的化学键: 4