3-(4-methoxyphenyl)-N-methyl-N-[1-(1,3-thiazol-5-yl)ethyl]-1H-pyrazole-5-carboxamide

• ChemBase编号: 492187
• 分子式: C17H18N4O2S
• 平均质量: 342.41542
• 单一同位素质量: 342.11504684
• SMILES: c1(C(=O)N(C(c2scnc2)C)C)cc(n[nH]1)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)c1n[nH]c(c1)C(=O)N(C(c1cncs1)C)C
• InChI: InChI=1S/C17H18N4O2S/c1-11(16-9-18-10-24-16)21(2)17(22)15-8-14(19-20-15)12-4-6-13(23-3)7-5-12/h4-11H,1-3H3,(H,19,20)
• InChIKey: RCJUQXZUIVDELK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4-methoxyphenyl)-N-methyl-N-[1-(1,3-thiazol-5-yl)ethyl]-1H-pyrazole-5-carboxamide
• IUPAC传统名: 5-(4-methoxyphenyl)-N-methyl-N-[1-(1,3-thiazol-5-yl)ethyl]-2H-pyrazole-3-carboxamide
• 别名: 3-(4-methoxyphenyl)-N-methyl-N-[1-(1,3-thiazol-5-yl)ethyl]-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 9.425337
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.30297
• LogD (pH = 7.4): 2.2991295
• Log P: 2.3031082
• 摩尔折射率: 93.746 cm^3
• 极化性: 36.3335 Å^3
• 极化表面积: 71.11 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: 1
• Log P: 0.4
• LOG S: -2.04
• 极化表面积: 71.11 Å^2
• 可自由旋转的化学键: 5