N-methyl-2-(1H-pyrazol-1-yl)-N-{[2-(thiophen-2-yl)-1,3-thiazol-4-yl]methyl}butanamide

• ChemBase编号: 683670
• 分子式: C16H18N4OS2
• 平均质量: 346.47032
• 单一同位素质量: 346.09220322
• SMILES: n1c(scc1CN(C(=O)C(n1nccc1)CC)C)c1sccc1
• Canonical SMILES: CCC(C(=O)N(Cc1csc(n1)c1cccs1)C)n1cccn1
• InChI: InChI=1S/C16H18N4OS2/c1-3-13(20-8-5-7-17-20)16(21)19(2)10-12-11-23-15(18-12)14-6-4-9-22-14/h4-9,11,13H,3,10H2,1-2H3
• InChIKey: IYLRONITYKCFKE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-2-(1H-pyrazol-1-yl)-N-{[2-(thiophen-2-yl)-1,3-thiazol-4-yl]methyl}butanamide
• IUPAC传统名: N-methyl-2-(pyrazol-1-yl)-N-{[2-(thiophen-2-yl)-1,3-thiazol-4-yl]methyl}butanamide
• 别名: N-methyl-2-(1H-pyrazol-1-yl)-N-{[2-(2-thienyl)-1,3-thiazol-4-yl]methyl}butanamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.8773108
• LogD (pH = 7.4): 2.8774397
• Log P: 2.8774414
• 摩尔折射率: 112.9698 cm^3
• 极化性: 35.731922 Å^3
• 极化表面积: 51.02 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: 3
• 质子供体: 0
• Log P: 2.72
• LOG S: -4.05
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 6