N-methyl-6-oxo-N-{[3-(thiophen-2-yl)-1H-pyrazol-5-yl]methyl}piperazine-2-carboxamide

• ChemBase编号: 450719
• 分子式: C14H17N5O2S
• 平均质量: 319.38208
• 单一同位素质量: 319.11029581
• SMILES: c1(n[nH]c(c1)CN(C(=O)C1NC(=O)CNC1)C)c1sccc1
• Canonical SMILES: O=C1CNCC(N1)C(=O)N(Cc1[nH]nc(c1)c1cccs1)C
• InChI: InChI=1S/C14H17N5O2S/c1-19(14(21)11-6-15-7-13(20)16-11)8-9-5-10(18-17-9)12-3-2-4-22-12/h2-5,11,15H,6-8H2,1H3,(H,16,20)(H,17,18)
• InChIKey: ROQNVVCWZRMZEE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-6-oxo-N-{[3-(thiophen-2-yl)-1H-pyrazol-5-yl]methyl}piperazine-2-carboxamide
• IUPAC传统名: N-methyl-6-oxo-N-{[5-(thiophen-2-yl)-2H-pyrazol-3-yl]methyl}piperazine-2-carboxamide
• 别名: N-methyl-6-oxo-N-{[3-(2-thienyl)-1H-pyrazol-5-yl]methyl}piperazine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 10.852991
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -1.2776637
• LogD (pH = 7.4): -0.4169267
• Log P: -0.38045558
• 摩尔折射率: 82.805 cm^3
• 极化性: 32.878048 Å^3
• 极化表面积: 90.12 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: -1.28
• LOG S: -1.75
• 极化表面积: 90.12 Å^2
• 可自由旋转的化学键: 4