N-methyl-2-{3-oxo-1-[5-(phenoxymethyl)-1H-pyrazole-3-carbonyl]piperazin-2-yl}acetamide

• ChemBase编号: 437972
• 分子式: C18H21N5O4
• 平均质量: 371.39044
• 单一同位素质量: 371.15935418
• SMILES: c1(C(=O)N2C(C(=O)NCC2)CC(=O)NC)n[nH]c(c1)COc1ccccc1
• Canonical SMILES: CNC(=O)CC1C(=O)NCCN1C(=O)c1cc([nH]n1)COc1ccccc1
• InChI: InChI=1S/C18H21N5O4/c1-19-16(24)10-15-17(25)20-7-8-23(15)18(26)14-9-12(21-22-14)11-27-13-5-3-2-4-6-13/h2-6,9,15H,7-8,10-11H2,1H3,(H,19,24)(H,20,25)(H,21,22)
• InChIKey: PZLFKQLYQKQLJA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-2-{3-oxo-1-[5-(phenoxymethyl)-1H-pyrazole-3-carbonyl]piperazin-2-yl}acetamide
• IUPAC传统名: N-methyl-2-{3-oxo-1-[5-(phenoxymethyl)-1H-pyrazole-3-carbonyl]piperazin-2-yl}acetamide
• 别名: N-methyl-2-(3-oxo-1-{[5-(phenoxymethyl)-1H-pyrazol-3-yl]carbonyl}piperazin-2-yl)acetamide

理论计算性质

JChem

• Acid pKa: 10.067196
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -0.48505953
• LogD (pH = 7.4): -0.4859575
• Log P: -0.48504686
• 摩尔折射率: 97.2812 cm^3
• 极化性: 36.757004 Å^3
• 极化表面积: 116.42 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: 5
• 质子供体: 3
• Log P: -2.73
• LOG S: -0.89
• 极化表面积: 116.42 Å^2
• 可自由旋转的化学键: 6