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

• ChemBase编号: 715548
• 分子式: C25H33FN6O
• 平均质量: 452.5675232
• 单一同位素质量: 452.26998793
• SMILES: c1(c(n(c2nc(c(cn2)C)c2ccc(cc2)F)nc1)C(C)C)C(=O)N(CCN(CC)CC)C
• Canonical SMILES: CCN(CCN(C(=O)c1cnn(c1C(C)C)c1ncc(c(n1)c1ccc(cc1)F)C)C)CC
• InChI: InChI=1S/C25H33FN6O/c1-7-31(8-2)14-13-30(6)24(33)21-16-28-32(23(21)17(3)4)25-27-15-18(5)22(29-25)19-9-11-20(26)12-10-19/h9-12,15-17H,7-8,13-14H2,1-6H3
• InChIKey: QOXUXANLGYHIJZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(diethylamino)ethyl]-1-[4-(4-fluorophenyl)-5-methylpyrimidin-2-yl]-N-methyl-5-(propan-2-yl)-1H-pyrazole-4-carboxamide
• IUPAC传统名: N-[2-(diethylamino)ethyl]-1-[4-(4-fluorophenyl)-5-methylpyrimidin-2-yl]-5-isopropyl-N-methylpyrazole-4-carboxamide
• 别名: N-[2-(diethylamino)ethyl]-1-[4-(4-fluorophenyl)-5-methyl-2-pyrimidinyl]-5-isopropyl-N-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): 1.4134064
• LogD (pH = 7.4): 3.000671
• Log P: 4.620848
• 摩尔折射率: 131.5852 cm^3
• 极化性: 50.01611 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: 4.49
• LOG S: -4.73
• 极化表面积: 67.15 Å^2
• 可自由旋转的化学键: 5