3-{1-[5-(2-fluorophenoxymethyl)-1H-pyrazol-3-yl]-N-methylformamido}-N-methylbutanamide

• ChemBase编号: 333134
• 分子式: C17H21FN4O3
• 平均质量: 348.3720432
• 单一同位素质量: 348.15976877
• SMILES: c1(C(=O)N(C(CC(=O)NC)C)C)n[nH]c(c1)COc1c(F)cccc1
• Canonical SMILES: CNC(=O)CC(N(C(=O)c1n[nH]c(c1)COc1ccccc1F)C)C
• InChI: InChI=1S/C17H21FN4O3/c1-11(8-16(23)19-2)22(3)17(24)14-9-12(20-21-14)10-25-15-7-5-4-6-13(15)18/h4-7,9,11H,8,10H2,1-3H3,(H,19,23)(H,20,21)
• InChIKey: IBKLRQDXCWNSBI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{1-[5-(2-fluorophenoxymethyl)-1H-pyrazol-3-yl]-N-methylformamido}-N-methylbutanamide
• IUPAC传统名: 3-{1-[5-(2-fluorophenoxymethyl)-1H-pyrazol-3-yl]-N-methylformamido}-N-methylbutanamide
• 别名: 5-[(2-fluorophenoxy)methyl]-N-methyl-N-[1-methyl-3-(methylamino)-3-oxopropyl]-1H-pyrazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 10.083874
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.1390697
• LogD (pH = 7.4): 1.1382055
• Log P: 1.139082
• 摩尔折射率: 91.3366 cm^3
• 极化性: 34.100357 Å^3
• 极化表面积: 87.32 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: 4
• 质子供体: 2
• Log P: -0.7
• LOG S: -2.45
• 极化表面积: 87.32 Å^2
• 可自由旋转的化学键: 7