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

• ChemBase编号: 658894
• 分子式: C15H17F2N3O2
• 平均质量: 309.3111864
• 单一同位素质量: 309.12888324
• SMILES: c1([nH]nc(c1)CCC)C(=O)NCc1c(c(c(cc1)OC)F)F
• Canonical SMILES: CCCc1n[nH]c(c1)C(=O)NCc1ccc(c(c1F)F)OC
• InChI: InChI=1S/C15H17F2N3O2/c1-3-4-10-7-11(20-19-10)15(21)18-8-9-5-6-12(22-2)14(17)13(9)16/h5-7H,3-4,8H2,1-2H3,(H,18,21)(H,19,20)
• InChIKey: KVVJMXFSLIKGMY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.793354
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.4002802
• LogD (pH = 7.4): 2.398717
• Log P: 2.4004276
• 摩尔折射率: 78.926 cm^3
• 极化性: 28.837915 Å^3
• 极化表面积: 67.01 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: 2
• Log P: 1.97
• LOG S: -3.14
• 极化表面积: 67.01 Å^2
• 可自由旋转的化学键: 6