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

• ChemBase编号: 579274
• 分子式: C18H19F2N5O
• 平均质量: 359.3731664
• 单一同位素质量: 359.15576669
• SMILES: n1(c(c(cn1)C(NC(=O)Cn1nccc1C)C)C)c1c(cc(cc1)F)F
• Canonical SMILES: O=C(Cn1nccc1C)NC(c1cnn(c1C)c1ccc(cc1F)F)C
• InChI: InChI=1S/C18H19F2N5O/c1-11-6-7-21-24(11)10-18(26)23-12(2)15-9-22-25(13(15)3)17-5-4-14(19)8-16(17)20/h4-9,12H,10H2,1-3H3,(H,23,26)
• InChIKey: KPWODZPNEIRVGE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.3832445
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.2068043
• LogD (pH = 7.4): 2.2072067
• Log P: 2.2072158
• 摩尔折射率: 105.8902 cm^3
• 极化性: 35.29202 Å^3
• 极化表面积: 64.74 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.58
• LOG S: -4.02
• 极化表面积: 64.74 Å^2
• 可自由旋转的化学键: 5