1-ethyl-N-[(1R)-1-(2-fluorophenyl)ethyl]-3-(2-methylpropyl)-1H-pyrazole-5-carboxamide

• ChemBase编号: 333987
• 分子式: C18H24FN3O
• 平均质量: 317.4010632
• 单一同位素质量: 317.19034062
• SMILES: c1(n(nc(c1)CC(C)C)CC)C(=O)N[C@@H](c1c(F)cccc1)C
• Canonical SMILES: CCn1nc(cc1C(=O)N[C@@H](c1ccccc1F)C)CC(C)C
• InChI: InChI=1S/C18H24FN3O/c1-5-22-17(11-14(21-22)10-12(2)3)18(23)20-13(4)15-8-6-7-9-16(15)19/h6-9,11-13H,5,10H2,1-4H3,(H,20,23)/t13-/m1/s1
• InChIKey: GSIADGZYBRHENF-CYBMUJFWSA-N

名称和登记号

名称

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

理论计算性质

JChem

• LogD (pH = 5.5): 3.5993938
• LogD (pH = 7.4): 3.5994742
• Log P: 3.5994751
• 摩尔折射率: 101.1784 cm^3
• 极化性: 33.798676 Å^3
• 极化表面积: 46.92 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 14.406758
• 质子受体: 2
• 质子供体: 1

Provided by Chembridge

• Log P: 3.5
• LOG S: -4.5
• 极化表面积: 46.92 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 2
• 质子供体: 1