3-(4-methoxyphenyl)-N-[2-(4-methyl-1,3-thiazol-2-yl)ethyl]-1H-pyrazole-5-carboxamide

• ChemBase编号: 389887
• 分子式: C17H18N4O2S
• 平均质量: 342.41542
• 单一同位素质量: 342.11504684
• SMILES: c1(cc(n[nH]1)c1ccc(cc1)OC)C(=O)NCCc1nc(cs1)C
• Canonical SMILES: COc1ccc(cc1)c1n[nH]c(c1)C(=O)NCCc1scc(n1)C
• InChI: InChI=1S/C17H18N4O2S/c1-11-10-24-16(19-11)7-8-18-17(22)15-9-14(20-21-15)12-3-5-13(23-2)6-4-12/h3-6,9-10H,7-8H2,1-2H3,(H,18,22)(H,20,21)
• InChIKey: HBBHOOWRXCOKMM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.460088
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.9716078
• LogD (pH = 7.4): 1.9682901
• Log P: 1.971967
• 摩尔折射率: 93.2643 cm^3
• 极化性: 36.25108 Å^3
• 极化表面积: 79.9 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: 2
• Log P: 1.8
• LOG S: -3.23
• 极化表面积: 79.9 Å^2
• 可自由旋转的化学键: 6