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

• ChemBase编号: 321566
• 分子式: C16H18N4OS2
• 平均质量: 346.47032
• 单一同位素质量: 346.09220322
• SMILES: n1c(scc1CN(C(=O)CCCc1c[nH]nc1)C)c1sccc1
• Canonical SMILES: O=C(N(Cc1csc(n1)c1cccs1)C)CCCc1c[nH]nc1
• InChI: InChI=1S/C16H18N4OS2/c1-20(15(21)6-2-4-12-8-17-18-9-12)10-13-11-23-16(19-13)14-5-3-7-22-14/h3,5,7-9,11H,2,4,6,10H2,1H3,(H,17,18)
• InChIKey: BCCNHCNDTJZIFO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.3182
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.7112112
• LogD (pH = 7.4): 2.7113788
• Log P: 2.711381
• 摩尔折射率: 103.1609 cm^3
• 极化性: 35.73129 Å^3
• 极化表面积: 61.88 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: 1
• Log P: 2.38
• LOG S: -3.75
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 7