N-[(5-tert-butyl-1H-pyrazol-3-yl)methyl]-2-{1-[(2-chloro-4-fluorophenyl)methyl]-3-oxopiperazin-2-yl}acetamide

• ChemBase编号: 527282
• 分子式: C21H27ClFN5O2
• 平均质量: 435.9227832
• 单一同位素质量: 435.18373103
• SMILES: N1(C(C(=O)NCC1)CC(=O)NCc1n[nH]c(c1)C(C)(C)C)Cc1c(cc(cc1)F)Cl
• Canonical SMILES: O=C(CC1C(=O)NCCN1Cc1ccc(cc1Cl)F)NCc1n[nH]c(c1)C(C)(C)C
• InChI: InChI=1S/C21H27ClFN5O2/c1-21(2,3)18-9-15(26-27-18)11-25-19(29)10-17-20(30)24-6-7-28(17)12-13-4-5-14(23)8-16(13)22/h4-5,8-9,17H,6-7,10-12H2,1-3H3,(H,24,30)(H,25,29)(H,26,27)
• InChIKey: SPWCIPOAGFGPDO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(5-tert-butyl-1H-pyrazol-3-yl)methyl]-2-{1-[(2-chloro-4-fluorophenyl)methyl]-3-oxopiperazin-2-yl}acetamide
• IUPAC传统名: N-[(5-tert-butyl-1H-pyrazol-3-yl)methyl]-2-{1-[(2-chloro-4-fluorophenyl)methyl]-3-oxopiperazin-2-yl}acetamide
• 别名: N-[(5-tert-butyl-1H-pyrazol-3-yl)methyl]-2-[1-(2-chloro-4-fluorobenzyl)-3-oxo-2-piperazinyl]acetamide

理论计算性质

JChem

• Acid pKa: 12.41874
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 2.188673
• LogD (pH = 7.4): 2.3017888
• Log P: 2.3034532
• 摩尔折射率: 114.0258 cm^3
• 极化性: 43.564228 Å^3
• 极化表面积: 90.12 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: 4
• 质子供体: 3
• Log P: 3.37
• LOG S: -2.97
• 极化表面积: 90.12 Å^2
• 可自由旋转的化学键: 7