N-[1-(3-fluoro-4-methoxyphenyl)ethyl]-1-methyl-3-propyl-1H-pyrazole-5-carboxamide

• ChemBase编号: 665769
• 分子式: C17H22FN3O2
• 平均质量: 319.3738832
• 单一同位素质量: 319.16960518
• SMILES: c1(n(nc(c1)CCC)C)C(=O)NC(c1cc(c(cc1)OC)F)C
• Canonical SMILES: CCCc1cc(n(n1)C)C(=O)NC(c1ccc(c(c1)F)OC)C
• InChI: InChI=1S/C17H22FN3O2/c1-5-6-13-10-15(21(3)20-13)17(22)19-11(2)12-7-8-16(23-4)14(18)9-12/h7-11H,5-6H2,1-4H3,(H,19,22)
• InChIKey: CRHQHVBUQQHUKM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.517549
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.7978852
• LogD (pH = 7.4): 2.7979758
• Log P: 2.7979767
• 摩尔折射率: 98.3444 cm^3
• 极化性: 32.66527 Å^3
• 极化表面积: 56.15 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.48
• LOG S: -3.65
• 极化表面积: 56.15 Å^2
• 可自由旋转的化学键: 6