N-(3,4-diethyl-1-methyl-1H-pyrazol-5-yl)-3-(2-fluorophenyl)pyrrolidine-1-carboxamide

• ChemBase编号: 613852
• 分子式: C19H25FN4O
• 平均质量: 344.4264032
• 单一同位素质量: 344.20123966
• SMILES: c1(NC(=O)N2CC(c3c(F)cccc3)CC2)c(c(nn1C)CC)CC
• Canonical SMILES: CCc1c(CC)nn(c1NC(=O)N1CCC(C1)c1ccccc1F)C
• InChI: InChI=1S/C19H25FN4O/c1-4-14-17(5-2)22-23(3)18(14)21-19(25)24-11-10-13(12-24)15-8-6-7-9-16(15)20/h6-9,13H,4-5,10-12H2,1-3H3,(H,21,25)
• InChIKey: LKINHGYLTSXKBD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3,4-diethyl-1-methyl-1H-pyrazol-5-yl)-3-(2-fluorophenyl)pyrrolidine-1-carboxamide
• IUPAC传统名: N-(4,5-diethyl-2-methylpyrazol-3-yl)-3-(2-fluorophenyl)pyrrolidine-1-carboxamide
• 别名: N-(3,4-diethyl-1-methyl-1H-pyrazol-5-yl)-3-(2-fluorophenyl)pyrrolidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 13.752928
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.6787047
• LogD (pH = 7.4): 3.6790812
• Log P: 3.6790862
• 摩尔折射率: 108.7324 cm^3
• 极化性: 36.18231 Å^3
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 3.6
• LOG S: -4.79
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 4