1-ethyl-N-[3-(2-fluorophenyl)propyl]-3-(propan-2-yl)-1H-pyrazole-5-carboxamide

• ChemBase编号: 817429
• 分子式: C18H24FN3O
• 平均质量: 317.4010632
• 单一同位素质量: 317.19034062
• SMILES: c1(n(nc(c1)C(C)C)CC)C(=O)NCCCc1c(F)cccc1
• Canonical SMILES: CCn1nc(cc1C(=O)NCCCc1ccccc1F)C(C)C
• InChI: InChI=1S/C18H24FN3O/c1-4-22-17(12-16(21-22)13(2)3)18(23)20-11-7-9-14-8-5-6-10-15(14)19/h5-6,8,10,12-13H,4,7,9,11H2,1-3H3,(H,20,23)
• InChIKey: VQEJAQJVNBNVDU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-N-[3-(2-fluorophenyl)propyl]-3-(propan-2-yl)-1H-pyrazole-5-carboxamide
• IUPAC传统名: 2-ethyl-N-[3-(2-fluorophenyl)propyl]-5-isopropylpyrazole-3-carboxamide
• 别名: 1-ethyl-N-[3-(2-fluorophenyl)propyl]-3-isopropyl-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 14.416211
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.7274566
• LogD (pH = 7.4): 3.7275276
• Log P: 3.7275286
• 摩尔折射率: 101.5405 cm^3
• 极化性: 33.801098 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: 3.15
• LOG S: -4.21
• 极化表面积: 46.92 Å^2
• 可自由旋转的化学键: 7