N-[(2,6-difluoro-3-methoxyphenyl)methyl]-1-ethyl-3-(2-methylpropyl)-1H-pyrazole-5-carboxamide

• ChemBase编号: 450748
• 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)NCc1c(c(ccc1F)OC)F
• Canonical SMILES: CCn1nc(cc1C(=O)NCc1c(F)ccc(c1F)OC)CC(C)C
• InChI: InChI=1S/C18H23F2N3O2/c1-5-23-15(9-12(22-23)8-11(2)3)18(24)21-10-13-14(19)6-7-16(25-4)17(13)20/h6-7,9,11H,5,8,10H2,1-4H3,(H,21,24)
• InChIKey: SSIPYBDIDLWGBK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2,6-difluoro-3-methoxyphenyl)methyl]-1-ethyl-3-(2-methylpropyl)-1H-pyrazole-5-carboxamide
• IUPAC传统名: N-[(2,6-difluoro-3-methoxyphenyl)methyl]-2-ethyl-5-(2-methylpropyl)pyrazole-3-carboxamide
• 别名: N-(2,6-difluoro-3-methoxybenzyl)-1-ethyl-3-isobutyl-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 13.4163685
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.167849
• LogD (pH = 7.4): 3.1679294
• Log P: 3.1679308
• 摩尔折射率: 103.4392 cm^3
• 极化性: 34.23259 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: 3.18
• LOG S: -4.48
• 极化表面积: 56.15 Å^2
• 可自由旋转的化学键: 7