(furan-2-ylmethylidene)amino 3-(5-chloro-1,3-dimethyl-1H-pyrazol-4-yl)prop-2-enoate

• ChemBase编号: 81628
• 分子式: C13H12ClN3O3
• 平均质量: 293.70568
• 单一同位素质量: 293.05671894
• SMILES: n1(c(c(c(n1)C)/C=C/C(=O)O/N=C/c1ccco1)Cl)C
• Canonical SMILES: O=C(/C=C/c1c(C)nn(c1Cl)C)O/N=C/c1ccco1
• InChI: InChI=1S/C13H12ClN3O3/c1-9-11(13(14)17(2)16-9)5-6-12(18)20-15-8-10-4-3-7-19-10/h3-8H,1-2H3
• InChIKey: UVNYQNOKUHEFLJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (furan-2-ylmethylidene)amino 3-(5-chloro-1,3-dimethyl-1H-pyrazol-4-yl)prop-2-enoate
• IUPAC传统名: (furan-2-ylmethylidene)amino 3-(5-chloro-1,3-dimethylpyrazol-4-yl)prop-2-enoate
• 别名: 5-chloro-4-(3-{[(2-furylmethylene)amino]oxy}-3-oxoprop-1-enyl)-1,3-dimethyl-1H-pyrazole

登记号

• MDL号: MFCD00106112
• PubChem SID: 162068747
• PubChem CID: 9582180

理论计算性质

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.3692026
• LogD (pH = 7.4): 2.3694158
• Log P: 2.3694184
• 摩尔折射率: 86.7231 cm^3
• 极化性: 27.80869 Å^3
• 极化表面积: 69.62 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true