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

• ChemBase编号: 441546
• 分子式: C20H22FN5O2
• 平均质量: 383.4193832
• 单一同位素质量: 383.17575319
• SMILES: n1(c2nc(c(cn2)C)c2ccc(cc2)F)c(c(C(=O)NC(COC)C)cn1)C
• Canonical SMILES: COCC(NC(=O)c1cnn(c1C)c1ncc(c(n1)c1ccc(cc1)F)C)C
• InChI: InChI=1S/C20H22FN5O2/c1-12-9-22-20(25-18(12)15-5-7-16(21)8-6-15)26-14(3)17(10-23-26)19(27)24-13(2)11-28-4/h5-10,13H,11H2,1-4H3,(H,24,27)
• InChIKey: BKIVYNYKZDBQRX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(4-fluorophenyl)-5-methylpyrimidin-2-yl]-N-(1-methoxypropan-2-yl)-5-methyl-1H-pyrazole-4-carboxamide
• IUPAC传统名: 1-[4-(4-fluorophenyl)-5-methylpyrimidin-2-yl]-N-(1-methoxypropan-2-yl)-5-methylpyrazole-4-carboxamide
• 别名: 1-[4-(4-fluorophenyl)-5-methyl-2-pyrimidinyl]-N-(2-methoxy-1-methylethyl)-5-methyl-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 13.66962
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.147007
• LogD (pH = 7.4): 3.1470158
• Log P: 3.1470163
• 摩尔折射率: 105.6389 cm^3
• 极化性: 39.99295 Å^3
• 极化表面积: 81.93 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: 6
• 质子供体: 1
• Log P: 2.31
• LOG S: -5.55
• 极化表面积: 81.93 Å^2
• 可自由旋转的化学键: 5