N-[(1-ethyl-1H-pyrazol-4-yl)methyl]-2-{1-[(3-fluorophenyl)methyl]-3-oxopiperazin-2-yl}acetamide

• ChemBase编号: 501050
• 分子式: C19H24FN5O2
• 平均质量: 373.4245632
• 单一同位素质量: 373.19140325
• SMILES: N1(C(C(=O)NCC1)CC(=O)NCc1cn(nc1)CC)Cc1cc(F)ccc1
• Canonical SMILES: CCn1ncc(c1)CNC(=O)CC1C(=O)NCCN1Cc1cccc(c1)F
• InChI: InChI=1S/C19H24FN5O2/c1-2-25-13-15(11-23-25)10-22-18(26)9-17-19(27)21-6-7-24(17)12-14-4-3-5-16(20)8-14/h3-5,8,11,13,17H,2,6-7,9-10,12H2,1H3,(H,21,27)(H,22,26)
• InChIKey: QHFYVEFDDPBWHO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1-ethyl-1H-pyrazol-4-yl)methyl]-2-{1-[(3-fluorophenyl)methyl]-3-oxopiperazin-2-yl}acetamide
• IUPAC传统名: N-[(1-ethylpyrazol-4-yl)methyl]-2-{1-[(3-fluorophenyl)methyl]-3-oxopiperazin-2-yl}acetamide
• 别名: N-[(1-ethyl-1H-pyrazol-4-yl)methyl]-2-[1-(3-fluorobenzyl)-3-oxo-2-piperazinyl]acetamide

理论计算性质

JChem

• Acid pKa: 13.169965
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.14551921
• LogD (pH = 7.4): 0.6221412
• Log P: 0.63336325
• 摩尔折射率: 111.1644 cm^3
• 极化性: 37.977455 Å^3
• 极化表面积: 79.26 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.61
• LOG S: -2.09
• 极化表面积: 79.26 Å^2
• 可自由旋转的化学键: 6