N-(2-methoxyethyl)-3-(5-methylthiophen-2-yl)-N-(1,3-thiazol-2-ylmethyl)-1H-pyrazole-5-carboxamide

• ChemBase编号: 463900
• 分子式: C16H18N4O2S2
• 平均质量: 362.46972
• 单一同位素质量: 362.08711784
• SMILES: c1(cc(n[nH]1)c1sc(cc1)C)C(=O)N(Cc1nccs1)CCOC
• Canonical SMILES: COCCN(C(=O)c1[nH]nc(c1)c1ccc(s1)C)Cc1nccs1
• InChI: InChI=1S/C16H18N4O2S2/c1-11-3-4-14(24-11)12-9-13(19-18-12)16(21)20(6-7-22-2)10-15-17-5-8-23-15/h3-5,8-9H,6-7,10H2,1-2H3,(H,18,19)
• InChIKey: XMBJODCSKRBQNE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-methoxyethyl)-3-(5-methylthiophen-2-yl)-N-(1,3-thiazol-2-ylmethyl)-1H-pyrazole-5-carboxamide
• IUPAC传统名: N-(2-methoxyethyl)-5-(5-methylthiophen-2-yl)-N-(1,3-thiazol-2-ylmethyl)-2H-pyrazole-3-carboxamide
• 别名: N-(2-methoxyethyl)-3-(5-methyl-2-thienyl)-N-(1,3-thiazol-2-ylmethyl)-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 8.955753
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.3606184
• LogD (pH = 7.4): 2.3493433
• Log P: 2.3609648
• 摩尔折射率: 95.3966 cm^3
• 极化性: 36.816334 Å^3
• 极化表面积: 71.11 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.87
• LOG S: -3.44
• 极化表面积: 71.11 Å^2
• 可自由旋转的化学键: 7