N-[(1,5-dimethyl-1H-pyrazol-3-yl)methyl]-2-{1-[(2-fluoro-4-methoxyphenyl)methyl]-3-oxopiperazin-2-yl}acetamide

• ChemBase编号: 523022
• 分子式: C20H26FN5O3
• 平均质量: 403.4505432
• 单一同位素质量: 403.20196794
• SMILES: n1n(c(cc1CNC(=O)CC1N(Cc2c(cc(cc2)OC)F)CCNC1=O)C)C
• Canonical SMILES: COc1ccc(c(c1)F)CN1CCNC(=O)C1CC(=O)NCc1nn(c(c1)C)C
• InChI: InChI=1S/C20H26FN5O3/c1-13-8-15(24-25(13)2)11-23-19(27)10-18-20(28)22-6-7-26(18)12-14-4-5-16(29-3)9-17(14)21/h4-5,8-9,18H,6-7,10-12H2,1-3H3,(H,22,28)(H,23,27)
• InChIKey: ZAIYKTSTPLXRBP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1,5-dimethyl-1H-pyrazol-3-yl)methyl]-2-{1-[(2-fluoro-4-methoxyphenyl)methyl]-3-oxopiperazin-2-yl}acetamide
• IUPAC传统名: N-[(1,5-dimethylpyrazol-3-yl)methyl]-2-{1-[(2-fluoro-4-methoxyphenyl)methyl]-3-oxopiperazin-2-yl}acetamide
• 别名: N-[(1,5-dimethyl-1H-pyrazol-3-yl)methyl]-2-[1-(2-fluoro-4-methoxybenzyl)-3-oxo-2-piperazinyl]acetamide

理论计算性质

JChem

• Acid pKa: 12.805238
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.19123565
• LogD (pH = 7.4): 0.3965477
• Log P: 0.39991724
• 摩尔折射率: 117.5065 cm^3
• 极化性: 40.446167 Å^3
• 极化表面积: 88.49 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: 6
• 质子供体: 2
• Log P: 1.41
• LOG S: -2.17
• 极化表面积: 88.49 Å^2
• 可自由旋转的化学键: 6