2-(3-fluorophenyl)-N-[1-(3-methylbutyl)-1H-pyrazol-5-yl]-3-oxopiperazine-1-carboxamide

• ChemBase编号: 383293
• 分子式: C19H24FN5O2
• 平均质量: 373.4245632
• 单一同位素质量: 373.19140325
• SMILES: C(=O)(Nc1n(ncc1)CCC(C)C)N1C(C(=O)NCC1)c1cc(F)ccc1
• Canonical SMILES: CC(CCn1nccc1NC(=O)N1CCNC(=O)C1c1cccc(c1)F)C
• InChI: InChI=1S/C19H24FN5O2/c1-13(2)7-10-25-16(6-8-22-25)23-19(27)24-11-9-21-18(26)17(24)14-4-3-5-15(20)12-14/h3-6,8,12-13,17H,7,9-11H2,1-2H3,(H,21,26)(H,23,27)
• InChIKey: VWRAFYDQBHCEAB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-fluorophenyl)-N-[1-(3-methylbutyl)-1H-pyrazol-5-yl]-3-oxopiperazine-1-carboxamide
• IUPAC传统名: 2-(3-fluorophenyl)-N-[2-(3-methylbutyl)pyrazol-3-yl]-3-oxopiperazine-1-carboxamide
• 别名: 2-(3-fluorophenyl)-N-[1-(3-methylbutyl)-1H-pyrazol-5-yl]-3-oxopiperazine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 12.759069
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.2550888
• LogD (pH = 7.4): 2.2551525
• Log P: 2.255155
• 摩尔折射率: 111.3788 cm^3
• 极化性: 37.59392 Å^3
• 极化表面积: 79.26 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: 2
• Log P: 1.24
• LOG S: -2.98
• 极化表面积: 79.26 Å^2
• 可自由旋转的化学键: 5