5-(2-chlorophenyl)-N-[1-(3-methyl-1H-pyrazol-5-yl)propan-2-yl]furan-2-carboxamide

• ChemBase编号: 718583
• 分子式: C18H18ClN3O2
• 平均质量: 343.80742
• 单一同位素质量: 343.10875451
• SMILES: c1(oc(C(=O)NC(Cc2[nH]nc(c2)C)C)cc1)c1c(Cl)cccc1
• Canonical SMILES: CC(Cc1[nH]nc(c1)C)NC(=O)c1ccc(o1)c1ccccc1Cl
• InChI: InChI=1S/C18H18ClN3O2/c1-11(9-13-10-12(2)21-22-13)20-18(23)17-8-7-16(24-17)14-5-3-4-6-15(14)19/h3-8,10-11H,9H2,1-2H3,(H,20,23)(H,21,22)
• InChIKey: ZJBQEASDFJORFY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(2-chlorophenyl)-N-[1-(3-methyl-1H-pyrazol-5-yl)propan-2-yl]furan-2-carboxamide
• IUPAC传统名: 5-(2-chlorophenyl)-N-[1-(5-methyl-2H-pyrazol-3-yl)propan-2-yl]furan-2-carboxamide
• 别名: 5-(2-chlorophenyl)-N-[1-methyl-2-(3-methyl-1H-pyrazol-5-yl)ethyl]-2-furamide

理论计算性质

JChem

• Acid pKa: 14.41124
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 2.834318
• LogD (pH = 7.4): 2.8356264
• Log P: 2.835643
• 摩尔折射率: 94.2957 cm^3
• 极化性: 36.549984 Å^3
• 极化表面积: 70.92 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: 2
• Log P: 3.42
• LOG S: -4.63
• 极化表面积: 70.92 Å^2
• 可自由旋转的化学键: 5