3-(diethylamino)-N-{1-[1-(2,4-difluorophenyl)-5-methyl-1H-pyrazol-4-yl]ethyl}propanamide

• ChemBase编号: 688695
• 分子式: C19H26F2N4O
• 平均质量: 364.4327464
• 单一同位素质量: 364.20746791
• SMILES: n1(c(c(cn1)C(NC(=O)CCN(CC)CC)C)C)c1c(cc(cc1)F)F
• Canonical SMILES: CCN(CCC(=O)NC(c1cnn(c1C)c1ccc(cc1F)F)C)CC
• InChI: InChI=1S/C19H26F2N4O/c1-5-24(6-2)10-9-19(26)23-13(3)16-12-22-25(14(16)4)18-8-7-15(20)11-17(18)21/h7-8,11-13H,5-6,9-10H2,1-4H3,(H,23,26)
• InChIKey: DHNCDVKBKYJGCG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(diethylamino)-N-{1-[1-(2,4-difluorophenyl)-5-methyl-1H-pyrazol-4-yl]ethyl}propanamide
• IUPAC传统名: 3-(diethylamino)-N-{1-[1-(2,4-difluorophenyl)-5-methylpyrazol-4-yl]ethyl}propanamide
• 别名: 3-(diethylamino)-N-{1-[1-(2,4-difluorophenyl)-5-methyl-1H-pyrazol-4-yl]ethyl}propanamide

理论计算性质

JChem

• Acid pKa: 14.300049
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.67542
• LogD (pH = 7.4): 0.46885532
• Log P: 2.7473466
• 摩尔折射率: 99.9638 cm^3
• 极化性: 37.809914 Å^3
• 极化表面积: 50.16 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: 3
• 质子供体: 1
• Log P: 3.16
• LOG S: -4.56
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 8