N-{2-[5-methyl-3-(trifluoromethyl)-1H-pyrazol-1-yl]ethyl}-2-(1-oxo-1,2-dihydrophthalazin-2-yl)acetamide

• ChemBase编号: 574844
• 分子式: C17H16F3N5O2
• 平均质量: 379.3364496
• 单一同位素质量: 379.12560944
• SMILES: c1(nn(c(c1)C)CCNC(=O)Cn1c(=O)c2c(cn1)cccc2)C(F)(F)F
• Canonical SMILES: O=C(Cn1ncc2c(c1=O)cccc2)NCCn1nc(cc1C)C(F)(F)F
• InChI: InChI=1S/C17H16F3N5O2/c1-11-8-14(17(18,19)20)23-24(11)7-6-21-15(26)10-25-16(27)13-5-3-2-4-12(13)9-22-25/h2-5,8-9H,6-7,10H2,1H3,(H,21,26)
• InChIKey: PEPDYGMQXFNJMH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[5-methyl-3-(trifluoromethyl)-1H-pyrazol-1-yl]ethyl}-2-(1-oxo-1,2-dihydrophthalazin-2-yl)acetamide
• IUPAC传统名: N-{2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethyl}-2-(1-oxophthalazin-2-yl)acetamide
• 别名: N-{2-[5-methyl-3-(trifluoromethyl)-1H-pyrazol-1-yl]ethyl}-2-(1-oxo-2(1H)-phthalazinyl)acetamide

理论计算性质

JChem

• Acid pKa: 13.359721
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.8011193
• LogD (pH = 7.4): 1.8011223
• Log P: 1.8011228
• 摩尔折射率: 103.6215 cm^3
• 极化性: 32.997566 Å^3
• 极化表面积: 79.59 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: 4
• 质子供体: 1
• Log P: 1.17
• LOG S: -2.96
• 极化表面积: 81.81 Å^2
• 可自由旋转的化学键: 6