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

• ChemBase编号: 452089
• 分子式: C20H25ClFN5O2
• 平均质量: 421.8962032
• 单一同位素质量: 421.16808097
• SMILES: C(C1N(Cc2c(cc(cc2)F)Cl)CCNC1=O)C(=O)N(CCn1nccc1)CC
• Canonical SMILES: CCN(C(=O)CC1C(=O)NCCN1Cc1ccc(cc1Cl)F)CCn1cccn1
• InChI: InChI=1S/C20H25ClFN5O2/c1-2-25(10-11-27-8-3-6-24-27)19(28)13-18-20(29)23-7-9-26(18)14-15-4-5-16(22)12-17(15)21/h3-6,8,12,18H,2,7,9-11,13-14H2,1H3,(H,23,29)
• InChIKey: AGHHMEVUQOERCM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.742262
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.398383
• LogD (pH = 7.4): 1.5362487
• Log P: 1.5383317
• 摩尔折射率: 120.3423 cm^3
• 极化性: 41.813187 Å^3
• 极化表面积: 70.47 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.35
• LOG S: -1.83
• 极化表面积: 70.47 Å^2
• 可自由旋转的化学键: 7