N-[(3-chloro-4-fluorophenyl)methyl]-1-(propan-2-yl)-1H-pyrazole-4-carboxamide

• ChemBase编号: 436956
• 分子式: C14H15ClFN3O
• 平均质量: 295.7398032
• 单一同位素质量: 295.08876802
• SMILES: c1(cn(nc1)C(C)C)C(=O)NCc1cc(c(cc1)F)Cl
• Canonical SMILES: O=C(c1cnn(c1)C(C)C)NCc1ccc(c(c1)Cl)F
• InChI: InChI=1S/C14H15ClFN3O/c1-9(2)19-8-11(7-18-19)14(20)17-6-10-3-4-13(16)12(15)5-10/h3-5,7-9H,6H2,1-2H3,(H,17,20)
• InChIKey: BEMOKJGKBQINQI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3-chloro-4-fluorophenyl)methyl]-1-(propan-2-yl)-1H-pyrazole-4-carboxamide
• IUPAC传统名: N-[(3-chloro-4-fluorophenyl)methyl]-1-isopropylpyrazole-4-carboxamide
• 别名: N-(3-chloro-4-fluorobenzyl)-1-isopropyl-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 13.377981
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.7200127
• LogD (pH = 7.4): 2.7200243
• Log P: 2.7200248
• 摩尔折射率: 87.7377 cm^3
• 极化性: 28.481596 Å^3
• 极化表面积: 46.92 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 2.95
• LOG S: -3.88
• 极化表面积: 46.92 Å^2
• 可自由旋转的化学键: 4