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

• ChemBase编号: 845046
• 分子式: C18H23F2N3O2
• 平均质量: 351.3909264
• 单一同位素质量: 351.17583343
• SMILES: c1(n(nc(c1)CC(C)C)CC)C(=O)NCc1cc(c(c(c1)F)OC)F
• Canonical SMILES: CCn1nc(cc1C(=O)NCc1cc(F)c(c(c1)F)OC)CC(C)C
• InChI: InChI=1S/C18H23F2N3O2/c1-5-23-16(9-13(22-23)6-11(2)3)18(24)21-10-12-7-14(19)17(25-4)15(20)8-12/h7-9,11H,5-6,10H2,1-4H3,(H,21,24)
• InChIKey: FWQTZDVORIUVDH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.360678
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.167849
• LogD (pH = 7.4): 3.1679296
• Log P: 3.1679308
• 摩尔折射率: 103.4392 cm^3
• 极化性: 34.233303 Å^3
• 极化表面积: 56.15 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.05
• LOG S: -4.37
• 极化表面积: 56.15 Å^2
• 可自由旋转的化学键: 7