N-ethyl-3-(2-fluorophenyl)-N-[(1-methylpyrrolidin-3-yl)methyl]-1H-pyrazole-4-carboxamide

• ChemBase编号: 833942
• 分子式: C18H23FN4O
• 平均质量: 330.3998232
• 单一同位素质量: 330.1855896
• SMILES: c1(c(c2c(F)cccc2)n[nH]c1)C(=O)N(CC1CN(CC1)C)CC
• Canonical SMILES: CCN(C(=O)c1c[nH]nc1c1ccccc1F)CC1CCN(C1)C
• InChI: InChI=1S/C18H23FN4O/c1-3-23(12-13-8-9-22(2)11-13)18(24)15-10-20-21-17(15)14-6-4-5-7-16(14)19/h4-7,10,13H,3,8-9,11-12H2,1-2H3,(H,20,21)
• InChIKey: PIWFYPAVHFSUOJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-3-(2-fluorophenyl)-N-[(1-methylpyrrolidin-3-yl)methyl]-1H-pyrazole-4-carboxamide
• IUPAC传统名: N-ethyl-3-(2-fluorophenyl)-N-[(1-methylpyrrolidin-3-yl)methyl]-1H-pyrazole-4-carboxamide
• 别名: N-ethyl-3-(2-fluorophenyl)-N-[(1-methylpyrrolidin-3-yl)methyl]-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 9.5852
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.9296577
• LogD (pH = 7.4): 0.7215823
• Log P: 1.8381358
• 摩尔折射率: 93.9157 cm^3
• 极化性: 36.110016 Å^3
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.03
• LOG S: -3.34
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 5