N-[(2,3-difluoro-4-methoxyphenyl)methyl]-1-methyl-3-propyl-1H-pyrazole-5-carboxamide

• ChemBase编号: 567010
• 分子式: C16H19F2N3O2
• 平均质量: 323.3377664
• 单一同位素质量: 323.1445333
• SMILES: c1(n(nc(c1)CCC)C)C(=O)NCc1c(c(c(cc1)OC)F)F
• Canonical SMILES: CCCc1nn(c(c1)C(=O)NCc1ccc(c(c1F)F)OC)C
• InChI: InChI=1S/C16H19F2N3O2/c1-4-5-11-8-12(21(2)20-11)16(22)19-9-10-6-7-13(23-3)15(18)14(10)17/h6-8H,4-5,9H2,1-3H3,(H,19,22)
• InChIKey: AUHSGOVNTYBUMD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.313599
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.5240116
• LogD (pH = 7.4): 2.5241024
• Log P: 2.5241039
• 摩尔折射率: 94.142 cm^3
• 极化性: 30.583334 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: 2.15
• LOG S: -3.39
• 极化表面积: 56.15 Å^2
• 可自由旋转的化学键: 6