2-methoxy-N,4-dimethyl-N-{[3-(1H-pyrazol-1-yl)phenyl]methyl}-1,3-thiazole-5-carboxamide

• ChemBase编号: 430294
• 分子式: C17H18N4O2S
• 平均质量: 342.41542
• 单一同位素质量: 342.11504684
• SMILES: c1(C(=O)N(Cc2cc(n3nccc3)ccc2)C)c(nc(s1)OC)C
• Canonical SMILES: COc1nc(c(s1)C(=O)N(Cc1cccc(c1)n1cccn1)C)C
• InChI: InChI=1S/C17H18N4O2S/c1-12-15(24-17(19-12)23-3)16(22)20(2)11-13-6-4-7-14(10-13)21-9-5-8-18-21/h4-10H,11H2,1-3H3
• InChIKey: HCACEKKLWBECFW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methoxy-N,4-dimethyl-N-{[3-(1H-pyrazol-1-yl)phenyl]methyl}-1,3-thiazole-5-carboxamide
• IUPAC传统名: 2-methoxy-N,4-dimethyl-N-{[3-(pyrazol-1-yl)phenyl]methyl}-1,3-thiazole-5-carboxamide
• 别名: 2-methoxy-N,4-dimethyl-N-[3-(1H-pyrazol-1-yl)benzyl]-1,3-thiazole-5-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.5306537
• LogD (pH = 7.4): 2.5307102
• Log P: 2.530711
• 摩尔折射率: 93.4246 cm^3
• 极化性: 35.609196 Å^3
• 极化表面积: 60.25 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.56
• LOG S: -3.03
• 极化表面积: 60.25 Å^2
• 可自由旋转的化学键: 5