N-[2-(3,5-difluorophenyl)ethyl]-1-ethyl-3-(2-methylpropyl)-1H-pyrazole-5-carboxamide

• ChemBase编号: 688402
• 分子式: C18H23F2N3O
• 平均质量: 335.3915264
• 单一同位素质量: 335.18091881
• SMILES: c1(n(nc(c1)CC(C)C)CC)C(=O)NCCc1cc(cc(c1)F)F
• Canonical SMILES: CCn1nc(cc1C(=O)NCCc1cc(F)cc(c1)F)CC(C)C
• InChI: InChI=1S/C18H23F2N3O/c1-4-23-17(11-16(22-23)7-12(2)3)18(24)21-6-5-13-8-14(19)10-15(20)9-13/h8-12H,4-7H2,1-3H3,(H,21,24)
• InChIKey: DYTFNKGBEJYOTK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.420816
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.614181
• LogD (pH = 7.4): 3.614262
• Log P: 3.6142633
• 摩尔折射率: 101.731 cm^3
• 极化性: 33.513336 Å^3
• 极化表面积: 46.92 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: 2
• 质子供体: 1
• Log P: 3.17
• LOG S: -4.35
• 极化表面积: 46.92 Å^2
• 可自由旋转的化学键: 7