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

• ChemBase编号: 507346
• 分子式: C18H21F2N5O2
• 平均质量: 377.3884464
• 单一同位素质量: 377.16633138
• SMILES: C(C1N(Cc2cc(c(cc2)F)F)CCNC1=O)C(=O)N(Cc1[nH]ncc1)C
• Canonical SMILES: O=C1NCCN(C1CC(=O)N(Cc1ccn[nH]1)C)Cc1ccc(c(c1)F)F
• InChI: InChI=1S/C18H21F2N5O2/c1-24(11-13-4-5-22-23-13)17(26)9-16-18(27)21-6-7-25(16)10-12-2-3-14(19)15(20)8-12/h2-5,8,16H,6-7,9-11H2,1H3,(H,21,27)(H,22,23)
• InChIKey: HIFYORGZIUCRBD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-[(3,4-difluorophenyl)methyl]-3-oxopiperazin-2-yl}-N-methyl-N-(1H-pyrazol-5-ylmethyl)acetamide
• IUPAC传统名: 2-{1-[(3,4-difluorophenyl)methyl]-3-oxopiperazin-2-yl}-N-methyl-N-(2H-pyrazol-3-ylmethyl)acetamide
• 别名: 2-[1-(3,4-difluorobenzyl)-3-oxo-2-piperazinyl]-N-methyl-N-(1H-pyrazol-5-ylmethyl)acetamide

理论计算性质

JChem

• Acid pKa: 12.493206
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.22787163
• LogD (pH = 7.4): 0.43582493
• Log P: 0.43925837
• 摩尔折射率: 96.1904 cm^3
• 极化性: 35.96867 Å^3
• 极化表面积: 81.33 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.32
• LOG S: -1.21
• 极化表面积: 81.33 Å^2
• 可自由旋转的化学键: 6