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

• ChemBase编号: 686198
• 分子式: C16H18N4OS2
• 平均质量: 346.47032
• 单一同位素质量: 346.09220322
• SMILES: n1c(scc1CN(C(=O)CCCn1nccc1)C)c1sccc1
• Canonical SMILES: CN(C(=O)CCCn1cccn1)Cc1csc(n1)c1cccs1
• InChI: InChI=1S/C16H18N4OS2/c1-19(15(21)6-2-8-20-9-4-7-17-20)11-13-12-23-16(18-13)14-5-3-10-22-14/h3-5,7,9-10,12H,2,6,8,11H2,1H3
• InChIKey: BESKKAJYTHNIQY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-4-(1H-pyrazol-1-yl)-N-{[2-(thiophen-2-yl)-1,3-thiazol-4-yl]methyl}butanamide
• IUPAC传统名: N-methyl-4-(pyrazol-1-yl)-N-{[2-(thiophen-2-yl)-1,3-thiazol-4-yl]methyl}butanamide
• 别名: N-methyl-4-(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): 2.3116665
• LogD (pH = 7.4): 2.3118267
• Log P: 2.3118286
• 摩尔折射率: 113.4063 cm^3
• 极化性: 35.73252 Å^3
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.13
• LOG S: -3.54
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 7