N-(1,3-dimethyl-1H-pyrazol-4-yl)-2-(3-fluorophenyl)-3-oxopiperazine-1-carboxamide

• ChemBase编号: 588483
• 分子式: C16H18FN5O2
• 平均质量: 331.3448232
• 单一同位素质量: 331.14445306
• SMILES: C(=O)(N1C(C(=O)NCC1)c1cc(F)ccc1)Nc1c(nn(c1)C)C
• Canonical SMILES: O=C1NCCN(C1c1cccc(c1)F)C(=O)Nc1cn(nc1C)C
• InChI: InChI=1S/C16H18FN5O2/c1-10-13(9-21(2)20-10)19-16(24)22-7-6-18-15(23)14(22)11-4-3-5-12(17)8-11/h3-5,8-9,14H,6-7H2,1-2H3,(H,18,23)(H,19,24)
• InChIKey: KUWLQOHSYDVWHW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1,3-dimethyl-1H-pyrazol-4-yl)-2-(3-fluorophenyl)-3-oxopiperazine-1-carboxamide
• IUPAC传统名: N-(1,3-dimethylpyrazol-4-yl)-2-(3-fluorophenyl)-3-oxopiperazine-1-carboxamide
• 别名: N-(1,3-dimethyl-1H-pyrazol-4-yl)-2-(3-fluorophenyl)-3-oxopiperazine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 11.138556
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.68607634
• LogD (pH = 7.4): 0.6862379
• Log P: 0.6863162
• 摩尔折射率: 98.2948 cm^3
• 极化性: 32.03119 Å^3
• 极化表面积: 79.26 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: -0.48
• LOG S: -2.52
• 极化表面积: 79.26 Å^2
• 可自由旋转的化学键: 2