2-[3-oxo-1-(propan-2-yl)piperazin-2-yl]-N-{[5-(thiophen-2-yl)-1H-pyrazol-4-yl]methyl}acetamide

• ChemBase编号: 638250
• 分子式: C17H23N5O2S
• 平均质量: 361.46182
• 单一同位素质量: 361.157246
• SMILES: c1(c(cn[nH]1)CNC(=O)CC1N(C(C)C)CCNC1=O)c1sccc1
• Canonical SMILES: O=C(CC1C(=O)NCCN1C(C)C)NCc1cn[nH]c1c1cccs1
• InChI: InChI=1S/C17H23N5O2S/c1-11(2)22-6-5-18-17(24)13(22)8-15(23)19-9-12-10-20-21-16(12)14-4-3-7-25-14/h3-4,7,10-11,13H,5-6,8-9H2,1-2H3,(H,18,24)(H,19,23)(H,20,21)
• InChIKey: NLUGZMJDNXSKKZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[3-oxo-1-(propan-2-yl)piperazin-2-yl]-N-{[5-(thiophen-2-yl)-1H-pyrazol-4-yl]methyl}acetamide
• IUPAC传统名: 2-(1-isopropyl-3-oxopiperazin-2-yl)-N-{[3-(thiophen-2-yl)-2H-pyrazol-4-yl]methyl}acetamide
• 别名: 2-(1-isopropyl-3-oxopiperazin-2-yl)-N-{[5-(2-thienyl)-1H-pyrazol-4-yl]methyl}acetamide

理论计算性质

JChem

• Acid pKa: 9.563672
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -1.1419061
• LogD (pH = 7.4): 0.24402471
• Log P: 0.4034617
• 摩尔折射率: 97.4418 cm^3
• 极化性: 38.37643 Å^3
• 极化表面积: 90.12 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: 3
• Log P: 1.81
• LOG S: -3.38
• 极化表面积: 90.12 Å^2
• 可自由旋转的化学键: 6