N-[3-ethyl-4-(4-fluorophenyl)-1-methyl-1H-pyrazol-5-yl]-2,4-dimethyl-3-oxopiperazine-1-carboxamide

• ChemBase编号: 843136
• 分子式: C19H24FN5O2
• 平均质量: 373.4245632
• 单一同位素质量: 373.19140325
• SMILES: c1(c(c(nn1C)CC)c1ccc(cc1)F)NC(=O)N1C(C(=O)N(CC1)C)C
• Canonical SMILES: CCc1nn(c(c1c1ccc(cc1)F)NC(=O)N1CCN(C(=O)C1C)C)C
• InChI: InChI=1S/C19H24FN5O2/c1-5-15-16(13-6-8-14(20)9-7-13)17(24(4)22-15)21-19(27)25-11-10-23(3)18(26)12(25)2/h6-9,12H,5,10-11H2,1-4H3,(H,21,27)
• InChIKey: XEPYESKKKXJLCF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-ethyl-4-(4-fluorophenyl)-1-methyl-1H-pyrazol-5-yl]-2,4-dimethyl-3-oxopiperazine-1-carboxamide
• IUPAC传统名: N-[5-ethyl-4-(4-fluorophenyl)-2-methylpyrazol-3-yl]-2,4-dimethyl-3-oxopiperazine-1-carboxamide
• 别名: N-[3-ethyl-4-(4-fluorophenyl)-1-methyl-1H-pyrazol-5-yl]-2,4-dimethyl-3-oxopiperazine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 13.046062
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.9791507
• LogD (pH = 7.4): 1.9793755
• Log P: 1.9793793
• 摩尔折射率: 112.3439 cm^3
• 极化性: 38.829525 Å^3
• 极化表面积: 70.47 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.84
• LOG S: -3.49
• 极化表面积: 70.47 Å^2
• 可自由旋转的化学键: 3