N-[2-(2-fluorophenyl)-2-(pyrrolidin-1-yl)ethyl]-1-(propan-2-yl)-1H-pyrazole-4-carboxamide

• ChemBase编号: 665668
• 分子式: C19H25FN4O
• 平均质量: 344.4264032
• 单一同位素质量: 344.20123966
• SMILES: c1(cn(nc1)C(C)C)C(=O)NCC(c1c(F)cccc1)N1CCCC1
• Canonical SMILES: O=C(c1cnn(c1)C(C)C)NCC(c1ccccc1F)N1CCCC1
• InChI: InChI=1S/C19H25FN4O/c1-14(2)24-13-15(11-22-24)19(25)21-12-18(23-9-5-6-10-23)16-7-3-4-8-17(16)20/h3-4,7-8,11,13-14,18H,5-6,9-10,12H2,1-2H3,(H,21,25)
• InChIKey: GVCCFJRUSXYUPQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(2-fluorophenyl)-2-(pyrrolidin-1-yl)ethyl]-1-(propan-2-yl)-1H-pyrazole-4-carboxamide
• IUPAC传统名: N-[2-(2-fluorophenyl)-2-(pyrrolidin-1-yl)ethyl]-1-isopropylpyrazole-4-carboxamide
• 别名: N-[2-(2-fluorophenyl)-2-(1-pyrrolidinyl)ethyl]-1-isopropyl-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 13.3920355
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.6969416
• LogD (pH = 7.4): 2.294838
• Log P: 2.6001892
• 摩尔折射率: 108.1632 cm^3
• 极化性: 36.51991 Å^3
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.81
• LOG S: -3.26
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 6