N-[2-(2-fluorophenoxy)ethyl]-3-methyl-1-propyl-1H-pyrazole-4-carboxamide

• ChemBase编号: 753281
• 分子式: C16H20FN3O2
• 平均质量: 305.3473032
• 单一同位素质量: 305.15395512
• SMILES: c1(c(nn(c1)CCC)C)C(=O)NCCOc1c(F)cccc1
• Canonical SMILES: CCCn1nc(c(c1)C(=O)NCCOc1ccccc1F)C
• InChI: InChI=1S/C16H20FN3O2/c1-3-9-20-11-13(12(2)19-20)16(21)18-8-10-22-15-7-5-4-6-14(15)17/h4-7,11H,3,8-10H2,1-2H3,(H,18,21)
• InChIKey: PTFKZAGVIWCBNN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(2-fluorophenoxy)ethyl]-3-methyl-1-propyl-1H-pyrazole-4-carboxamide
• IUPAC传统名: N-[2-(2-fluorophenoxy)ethyl]-3-methyl-1-propylpyrazole-4-carboxamide
• 别名: N-[2-(2-fluorophenoxy)ethyl]-3-methyl-1-propyl-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 13.465784
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.2727387
• LogD (pH = 7.4): 2.2728722
• Log P: 2.2728744
• 摩尔折射率: 93.5692 cm^3
• 极化性: 30.836966 Å^3
• 极化表面积: 56.15 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.67
• LOG S: -3.71
• 极化表面积: 56.15 Å^2
• 可自由旋转的化学键: 7