N-[3-(4-fluorophenyl)-3-(furan-2-yl)propyl]-1-methyl-3-propyl-1H-pyrazole-5-carboxamide

• ChemBase编号: 699702
• 分子式: C21H24FN3O2
• 平均质量: 369.4325632
• 单一同位素质量: 369.18525524
• SMILES: c1(n(nc(c1)CCC)C)C(=O)NCCC(c1occc1)c1ccc(cc1)F
• Canonical SMILES: CCCc1cc(n(n1)C)C(=O)NCCC(c1ccco1)c1ccc(cc1)F
• InChI: InChI=1S/C21H24FN3O2/c1-3-5-17-14-19(25(2)24-17)21(26)23-12-11-18(20-6-4-13-27-20)15-7-9-16(22)10-8-15/h4,6-10,13-14,18H,3,5,11-12H2,1-2H3,(H,23,26)
• InChIKey: PDNSAVJRHLYFTH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(4-fluorophenyl)-3-(furan-2-yl)propyl]-1-methyl-3-propyl-1H-pyrazole-5-carboxamide
• IUPAC传统名: N-[3-(4-fluorophenyl)-3-(furan-2-yl)propyl]-2-methyl-5-propylpyrazole-3-carboxamide
• 别名: N-[3-(4-fluorophenyl)-3-(2-furyl)propyl]-1-methyl-3-propyl-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• LogD (pH = 5.5): 3.675326
• LogD (pH = 7.4): 3.6754177
• Log P: 3.6754189
• 摩尔折射率: 113.9299 cm^3
• 极化性: 38.430027 Å^3
• 极化表面积: 60.06 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true
• Acid pKa: 14.44438
• 质子受体: 2
• 质子供体: 1

Provided by Chembridge

• Log P: 3.48
• LOG S: -4.86
• 极化表面积: 60.06 Å^2
• 可自由旋转的化学键: 8
• 质子受体: 3
• 质子供体: 1