N-[2-(diethylamino)ethyl]-1-[4-(2-fluorophenyl)pyrimidin-2-yl]-N,5-dimethyl-1H-pyrazole-4-carboxamide

• ChemBase编号: 574684
• 分子式: C22H27FN6O
• 平均质量: 410.4877832
• 单一同位素质量: 410.22303773
• SMILES: c1(c(n(c2nc(c3c(F)cccc3)ccn2)nc1)C)C(=O)N(CCN(CC)CC)C
• Canonical SMILES: CCN(CCN(C(=O)c1cnn(c1C)c1nccc(n1)c1ccccc1F)C)CC
• InChI: InChI=1S/C22H27FN6O/c1-5-28(6-2)14-13-27(4)21(30)18-15-25-29(16(18)3)22-24-12-11-20(26-22)17-9-7-8-10-19(17)23/h7-12,15H,5-6,13-14H2,1-4H3
• InChIKey: ORRFZVIKACVROJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(diethylamino)ethyl]-1-[4-(2-fluorophenyl)pyrimidin-2-yl]-N,5-dimethyl-1H-pyrazole-4-carboxamide
• IUPAC传统名: N-[2-(diethylamino)ethyl]-1-[4-(2-fluorophenyl)pyrimidin-2-yl]-N,5-dimethylpyrazole-4-carboxamide
• 别名: N-[2-(diethylamino)ethyl]-1-[4-(2-fluorophenyl)-2-pyrimidinyl]-N,5-dimethyl-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): 0.01248803
• LogD (pH = 7.4): 1.5997543
• Log P: 3.2199318
• 摩尔折射率: 117.5484 cm^3
• 极化性: 44.580994 Å^3
• 极化表面积: 67.15 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 3.36
• LOG S: -3.69
• 极化表面积: 67.15 Å^2
• 可自由旋转的化学键: 5