N-[1-(4-fluorophenyl)ethyl]-1-methyl-1H-pyrazole-5-carboxamide

• ChemBase编号: 411304
• 分子式: C13H14FN3O
• 平均质量: 247.2681632
• 单一同位素质量: 247.1120903
• SMILES: c1(C(=O)NC(c2ccc(cc2)F)C)n(ncc1)C
• Canonical SMILES: CC(c1ccc(cc1)F)NC(=O)c1ccnn1C
• InChI: InChI=1S/C13H14FN3O/c1-9(10-3-5-11(14)6-4-10)16-13(18)12-7-8-15-17(12)2/h3-9H,1-2H3,(H,16,18)
• InChIKey: MUSKSUHZNYQSPX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(4-fluorophenyl)ethyl]-1-methyl-1H-pyrazole-5-carboxamide
• IUPAC传统名: N-[1-(4-fluorophenyl)ethyl]-2-methylpyrazole-3-carboxamide
• 别名: N-[1-(4-fluorophenyl)ethyl]-1-methyl-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 14.5322275
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.6791581
• LogD (pH = 7.4): 1.6791732
• Log P: 1.6791735
• 摩尔折射率: 78.0618 cm^3
• 极化性: 24.703787 Å^3
• 极化表面积: 46.92 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.96
• LOG S: -3.92
• 极化表面积: 46.92 Å^2
• 可自由旋转的化学键: 3