5-(2-chlorophenyl)-N-methyl-N-[2-(1-methyl-1H-pyrazol-4-yl)ethyl]furan-2-carboxamide

• ChemBase编号: 406858
• 分子式: C18H18ClN3O2
• 平均质量: 343.80742
• 单一同位素质量: 343.10875451
• SMILES: c1(oc(c2c(Cl)cccc2)cc1)C(=O)N(CCc1cn(nc1)C)C
• Canonical SMILES: Cn1ncc(c1)CCN(C(=O)c1ccc(o1)c1ccccc1Cl)C
• InChI: InChI=1S/C18H18ClN3O2/c1-21(10-9-13-11-20-22(2)12-13)18(23)17-8-7-16(24-17)14-5-3-4-6-15(14)19/h3-8,11-12H,9-10H2,1-2H3
• InChIKey: CZQACWLIPLMXOC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(2-chlorophenyl)-N-methyl-N-[2-(1-methyl-1H-pyrazol-4-yl)ethyl]furan-2-carboxamide
• IUPAC传统名: 5-(2-chlorophenyl)-N-methyl-N-[2-(1-methylpyrazol-4-yl)ethyl]furan-2-carboxamide
• 别名: 5-(2-chlorophenyl)-N-methyl-N-[2-(1-methyl-1H-pyrazol-4-yl)ethyl]-2-furamide

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.9436483
• LogD (pH = 7.4): 2.9437492
• Log P: 2.9437504
• 摩尔折射率: 105.4102 cm^3
• 极化性: 36.54902 Å^3
• 极化表面积: 51.27 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: 3
• 质子供体: 0
• Log P: 2.93
• LOG S: -4.21
• 极化表面积: 51.27 Å^2
• 可自由旋转的化学键: 5