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

• ChemBase编号: 594675
• 分子式: C16H16ClN5O2
• 平均质量: 345.78354
• 单一同位素质量: 345.09925246
• SMILES: n1(nc(c(c1)Cl)C)CC(=O)N(Cc1cc(no1)c1ccncc1)C
• Canonical SMILES: O=C(N(Cc1onc(c1)c1ccncc1)C)Cn1cc(c(n1)C)Cl
• InChI: InChI=1S/C16H16ClN5O2/c1-11-14(17)9-22(19-11)10-16(23)21(2)8-13-7-15(20-24-13)12-3-5-18-6-4-12/h3-7,9H,8,10H2,1-2H3
• InChIKey: WRJJNLZQTOONBG-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-4-yl)-1,2-oxazol-5-yl]methyl}acetamide
• IUPAC传统名: 2-(4-chloro-3-methylpyrazol-1-yl)-N-methyl-N-{[3-(pyridin-4-yl)-1,2-oxazol-5-yl]methyl}acetamide
• 别名: 2-(4-chloro-3-methyl-1H-pyrazol-1-yl)-N-methyl-N-{[3-(4-pyridinyl)-5-isoxazolyl]methyl}acetamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.0744032
• LogD (pH = 7.4): 1.0792739
• Log P: 1.0793364
• 摩尔折射率: 100.5973 cm^3
• 极化性: 35.02946 Å^3
• 极化表面积: 77.05 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: 5
• 质子供体: 0
• Log P: 0.7
• LOG S: -2.32
• 极化表面积: 77.05 Å^2
• 可自由旋转的化学键: 5