N-[(3-chloro-2,6-difluorophenyl)methyl]-1-methyl-3-propyl-1H-pyrazole-5-carboxamide

• ChemBase编号: 439336
• 分子式: C15H16ClF2N3O
• 平均质量: 327.7568464
• 单一同位素质量: 327.09499627
• SMILES: c1(n(nc(c1)CCC)C)C(=O)NCc1c(c(ccc1F)Cl)F
• Canonical SMILES: CCCc1cc(n(n1)C)C(=O)NCc1c(F)ccc(c1F)Cl
• InChI: InChI=1S/C15H16ClF2N3O/c1-3-4-9-7-13(21(2)20-9)15(22)19-8-10-12(17)6-5-11(16)14(10)18/h5-7H,3-4,8H2,1-2H3,(H,19,22)
• InChIKey: BKEHUCVPHLWHOC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3-chloro-2,6-difluorophenyl)methyl]-1-methyl-3-propyl-1H-pyrazole-5-carboxamide
• IUPAC传统名: N-[(3-chloro-2,6-difluorophenyl)methyl]-2-methyl-5-propylpyrazole-3-carboxamide
• 别名: N-(3-chloro-2,6-difluorobenzyl)-1-methyl-3-propyl-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 12.633117
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.2857275
• LogD (pH = 7.4): 3.2858162
• Log P: 3.2858198
• 摩尔折射率: 92.4836 cm^3
• 极化性: 30.000414 Å^3
• 极化表面积: 46.92 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 3.01
• LOG S: -4.16
• 极化表面积: 46.92 Å^2
• 可自由旋转的化学键: 5