N-[2-(dimethylamino)ethyl]-N-ethyl-1-[4-(2-fluorophenyl)pyrimidin-2-yl]-5-methyl-1H-pyrazole-4-carboxamide

• ChemBase编号: 782956
• 分子式: C21H25FN6O
• 平均质量: 396.4612032
• 单一同位素质量: 396.20738767
• SMILES: c1(c(n(c2nc(c3c(F)cccc3)ccn2)nc1)C)C(=O)N(CCN(C)C)CC
• Canonical SMILES: CCN(C(=O)c1cnn(c1C)c1nccc(n1)c1ccccc1F)CCN(C)C
• InChI: InChI=1S/C21H25FN6O/c1-5-27(13-12-26(3)4)20(29)17-14-24-28(15(17)2)21-23-11-10-19(25-21)16-8-6-7-9-18(16)22/h6-11,14H,5,12-13H2,1-4H3
• InChIKey: HFUVZENHHNZKFO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(dimethylamino)ethyl]-N-ethyl-1-[4-(2-fluorophenyl)pyrimidin-2-yl]-5-methyl-1H-pyrazole-4-carboxamide
• IUPAC传统名: N-[2-(dimethylamino)ethyl]-N-ethyl-1-[4-(2-fluorophenyl)pyrimidin-2-yl]-5-methylpyrazole-4-carboxamide
• 别名: N-[2-(dimethylamino)ethyl]-N-ethyl-1-[4-(2-fluorophenyl)-2-pyrimidinyl]-5-methyl-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.008800346
• LogD (pH = 7.4): 1.7641901
• Log P: 2.863124
• 摩尔折射率: 112.7998 cm^3
• 极化性: 42.740578 Å^3
• 极化表面积: 67.15 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: 6
• 质子供体: 0
• Log P: 2.83
• LOG S: -2.98
• 极化表面积: 67.15 Å^2
• 可自由旋转的化学键: 5