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

• ChemBase编号: 367019
• 分子式: C18H18ClN3O2
• 平均质量: 343.80742
• 单一同位素质量: 343.10875451
• SMILES: c1(oc(C(=O)NCc2c(n(nc2)CC)C)cc1)c1c(Cl)cccc1
• Canonical SMILES: CCn1ncc(c1C)CNC(=O)c1ccc(o1)c1ccccc1Cl
• InChI: InChI=1S/C18H18ClN3O2/c1-3-22-12(2)13(11-21-22)10-20-18(23)17-9-8-16(24-17)14-6-4-5-7-15(14)19/h4-9,11H,3,10H2,1-2H3,(H,20,23)
• InChIKey: GGNPSWNFNHVLBD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.358745
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.9875574
• LogD (pH = 7.4): 2.9877796
• Log P: 2.9877825
• 摩尔折射率: 105.6568 cm^3
• 极化性: 36.469067 Å^3
• 极化表面积: 60.06 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: 1
• Log P: 3.53
• LOG S: -4.72
• 极化表面积: 60.06 Å^2
• 可自由旋转的化学键: 5