N-methyl-1-propyl-N-{[2-(thiophen-2-yl)-1,3-thiazol-4-yl]methyl}-1H-pyrazole-5-carboxamide

• ChemBase编号: 703702
• 分子式: C16H18N4OS2
• 平均质量: 346.47032
• 单一同位素质量: 346.09220322
• SMILES: c1(C(=O)N(Cc2nc(sc2)c2sccc2)C)n(ncc1)CCC
• Canonical SMILES: CCCn1nccc1C(=O)N(Cc1csc(n1)c1cccs1)C
• InChI: InChI=1S/C16H18N4OS2/c1-3-8-20-13(6-7-17-20)16(21)19(2)10-12-11-23-15(18-12)14-5-4-9-22-14/h4-7,9,11H,3,8,10H2,1-2H3
• InChIKey: XQVYTQWXOAESJN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-1-propyl-N-{[2-(thiophen-2-yl)-1,3-thiazol-4-yl]methyl}-1H-pyrazole-5-carboxamide
• IUPAC传统名: N-methyl-2-propyl-N-{[2-(thiophen-2-yl)-1,3-thiazol-4-yl]methyl}pyrazole-3-carboxamide
• 别名: N-methyl-1-propyl-N-{[2-(2-thienyl)-1,3-thiazol-4-yl]methyl}-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.765046
• LogD (pH = 7.4): 2.7650855
• Log P: 2.765086
• 摩尔折射率: 114.2736 cm^3
• 极化性: 35.449837 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: 1.65
• LOG S: -3.13
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 6