2-(1-{[2,4-dimethyl-6-(1H-pyrazol-1-yl)phenyl]methyl}-3-oxopiperazin-2-yl)-N-methylacetamide

• ChemBase编号: 683490
• 分子式: C19H25N5O2
• 平均质量: 355.4341
• 单一同位素质量: 355.20082507
• SMILES: c1(c(n2nccc2)cc(cc1C)C)CN1C(C(=O)NCC1)CC(=O)NC
• Canonical SMILES: CNC(=O)CC1C(=O)NCCN1Cc1c(C)cc(cc1n1cccn1)C
• InChI: InChI=1S/C19H25N5O2/c1-13-9-14(2)15(16(10-13)24-7-4-5-22-24)12-23-8-6-21-19(26)17(23)11-18(25)20-3/h4-5,7,9-10,17H,6,8,11-12H2,1-3H3,(H,20,25)(H,21,26)
• InChIKey: SRMFTFOYBNEKFR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1-{[2,4-dimethyl-6-(1H-pyrazol-1-yl)phenyl]methyl}-3-oxopiperazin-2-yl)-N-methylacetamide
• IUPAC传统名: 2-(1-{[2,4-dimethyl-6-(pyrazol-1-yl)phenyl]methyl}-3-oxopiperazin-2-yl)-N-methylacetamide
• 别名: 2-{1-[2,4-dimethyl-6-(1H-pyrazol-1-yl)benzyl]-3-oxopiperazin-2-yl}-N-methylacetamide

理论计算性质

JChem

• Acid pKa: 14.18854
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.2991152
• LogD (pH = 7.4): 0.979889
• Log P: 1.0941814
• 摩尔折射率: 101.1275 cm^3
• 极化性: 38.877644 Å^3
• 极化表面积: 79.26 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.13
• LOG S: -3.21
• 极化表面积: 79.26 Å^2
• 可自由旋转的化学键: 5