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

• ChemBase编号: 851800
• 分子式: C16H19F2N3O2
• 平均质量: 323.3377664
• 单一同位素质量: 323.1445333
• SMILES: c1(c(nn(c1)CCC)C)C(=O)NCc1cc(c(c(c1)F)OC)F
• Canonical SMILES: CCCn1nc(c(c1)C(=O)NCc1cc(F)c(c(c1)F)OC)C
• InChI: InChI=1S/C16H19F2N3O2/c1-4-5-21-9-12(10(2)20-21)16(22)19-8-11-6-13(17)15(23-3)14(18)7-11/h6-7,9H,4-5,8H2,1-3H3,(H,19,22)
• InChIKey: JOKLQOFPIGTHBV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.433101
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.338193
• LogD (pH = 7.4): 2.3383265
• Log P: 2.3383284
• 摩尔折射率: 94.3092 cm^3
• 极化性: 30.584671 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: 2.79
• LOG S: -3.94
• 极化表面积: 56.15 Å^2
• 可自由旋转的化学键: 6