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

• ChemBase编号: 700285
• 分子式: C23H29FN6O
• 平均质量: 424.5143632
• 单一同位素质量: 424.2386878
• SMILES: c1(c(n(c2nc(c3c(F)cccc3)ccn2)nc1)C)C(=O)N(CCN(CC)CC)CC
• Canonical SMILES: CCN(C(=O)c1cnn(c1C)c1nccc(n1)c1ccccc1F)CCN(CC)CC
• InChI: InChI=1S/C23H29FN6O/c1-5-28(6-2)14-15-29(7-3)22(31)19-16-26-30(17(19)4)23-25-13-12-21(27-23)18-10-8-9-11-20(18)24/h8-13,16H,5-7,14-15H2,1-4H3
• InChIKey: PYJPLSMVHOPREV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(diethylamino)ethyl]-N-ethyl-1-[4-(2-fluorophenyl)pyrimidin-2-yl]-5-methyl-1H-pyrazole-4-carboxamide
• IUPAC传统名: N-[2-(diethylamino)ethyl]-N-ethyl-1-[4-(2-fluorophenyl)pyrimidin-2-yl]-5-methylpyrazole-4-carboxamide
• 别名: N-[2-(diethylamino)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): 0.36953583
• LogD (pH = 7.4): 1.9570322
• Log P: 3.5767398
• 摩尔折射率: 122.297 cm^3
• 极化性: 46.421844 Å^3
• 极化表面积: 67.15 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 3.89
• LOG S: -3.75
• 极化表面积: 67.15 Å^2
• 可自由旋转的化学键: 5