N-[(1,5-dimethyl-1H-pyrazol-4-yl)methyl]-2-(furan-2-yl)-N-methyl-2-oxoacetamide

• ChemBase编号: 604999
• 分子式: C13H15N3O3
• 平均质量: 261.2765
• 单一同位素质量: 261.11134136
• SMILES: c1(c(n(nc1)C)C)CN(C(=O)C(=O)c1occc1)C
• Canonical SMILES: CN(C(=O)C(=O)c1ccco1)Cc1cnn(c1C)C
• InChI: InChI=1S/C13H15N3O3/c1-9-10(7-14-16(9)3)8-15(2)13(18)12(17)11-5-4-6-19-11/h4-7H,8H2,1-3H3
• InChIKey: KCXWUHAYGLTKSZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1,5-dimethyl-1H-pyrazol-4-yl)methyl]-2-(furan-2-yl)-N-methyl-2-oxoacetamide
• IUPAC传统名: N-[(1,5-dimethylpyrazol-4-yl)methyl]-2-(furan-2-yl)-N-methyl-2-oxoacetamide
• 别名: N-[(1,5-dimethyl-1H-pyrazol-4-yl)methyl]-2-(2-furyl)-N-methyl-2-oxoacetamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.5427994
• LogD (pH = 7.4): 0.54303515
• Log P: 0.54303813
• 摩尔折射率: 80.9279 cm^3
• 极化性: 25.810667 Å^3
• 极化表面积: 68.34 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: 0
• Log P: -0.42
• LOG S: -2.06
• 极化表面积: 68.34 Å^2
• 可自由旋转的化学键: 4