N-[2-methoxy-1-(1-methyl-1H-pyrazol-5-yl)ethyl]-2-(thiophen-2-yl)-1,3-thiazole-4-carboxamide

• ChemBase编号: 588874
• 分子式: C15H16N4O2S2
• 平均质量: 348.44314
• 单一同位素质量: 348.07146777
• SMILES: c1(nc(sc1)c1sccc1)C(=O)NC(c1n(ncc1)C)COC
• Canonical SMILES: COCC(c1ccnn1C)NC(=O)c1csc(n1)c1cccs1
• InChI: InChI=1S/C15H16N4O2S2/c1-19-12(5-6-16-19)10(8-21-2)17-14(20)11-9-23-15(18-11)13-4-3-7-22-13/h3-7,9-10H,8H2,1-2H3,(H,17,20)
• InChIKey: CJNQOCHXERTAJB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-methoxy-1-(1-methyl-1H-pyrazol-5-yl)ethyl]-2-(thiophen-2-yl)-1,3-thiazole-4-carboxamide
• IUPAC传统名: N-[2-methoxy-1-(2-methylpyrazol-3-yl)ethyl]-2-(thiophen-2-yl)-1,3-thiazole-4-carboxamide
• 别名: N-[2-methoxy-1-(1-methyl-1H-pyrazol-5-yl)ethyl]-2-(2-thienyl)-1,3-thiazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 14.756143
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.9791486
• LogD (pH = 7.4): 1.9792482
• Log P: 1.9792495
• 摩尔折射率: 110.9682 cm^3
• 极化性: 34.349506 Å^3
• 极化表面积: 69.04 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: 1
• Log P: 1.65
• LOG S: -3.15
• 极化表面积: 69.04 Å^2
• 可自由旋转的化学键: 6