1-(2-methoxyphenyl)-N-methyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]-1H-pyrazole-4-carboxamide

• ChemBase编号: 415295
• 分子式: C17H18N4O2S
• 平均质量: 342.41542
• 单一同位素质量: 342.11504684
• SMILES: c1(cn(nc1)c1c(OC)cccc1)C(=O)N(Cc1nc(sc1)C)C
• Canonical SMILES: COc1ccccc1n1ncc(c1)C(=O)N(Cc1csc(n1)C)C
• InChI: InChI=1S/C17H18N4O2S/c1-12-19-14(11-24-12)10-20(2)17(22)13-8-18-21(9-13)15-6-4-5-7-16(15)23-3/h4-9,11H,10H2,1-3H3
• InChIKey: IEIOQQAOYUTRRI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-methoxyphenyl)-N-methyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]-1H-pyrazole-4-carboxamide
• IUPAC传统名: 1-(2-methoxyphenyl)-N-methyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]pyrazole-4-carboxamide
• 别名: 1-(2-methoxyphenyl)-N-methyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.786201
• LogD (pH = 7.4): 1.7871755
• Log P: 1.787188
• 摩尔折射率: 93.4942 cm^3
• 极化性: 35.588326 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: 2.26
• LOG S: -3.62
• 极化表面积: 60.25 Å^2
• 可自由旋转的化学键: 5