N-({2-[(methylsulfanyl)methyl]-1,3-thiazol-4-yl}methyl)-3-(5-methylthiophen-2-yl)-1H-pyrazole-5-carboxamide

• ChemBase编号: 427479
• 分子式: C15H16N4OS3
• 平均质量: 364.50874
• 单一同位素质量: 364.04862415
• SMILES: c1(cc(n[nH]1)c1sc(cc1)C)C(=O)NCc1nc(sc1)CSC
• Canonical SMILES: CSCc1scc(n1)CNC(=O)c1[nH]nc(c1)c1ccc(s1)C
• InChI: InChI=1S/C15H16N4OS3/c1-9-3-4-13(23-9)11-5-12(19-18-11)15(20)16-6-10-7-22-14(17-10)8-21-2/h3-5,7H,6,8H2,1-2H3,(H,16,20)(H,18,19)
• InChIKey: XPRCDLWIRUVRNQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({2-[(methylsulfanyl)methyl]-1,3-thiazol-4-yl}methyl)-3-(5-methylthiophen-2-yl)-1H-pyrazole-5-carboxamide
• IUPAC传统名: N-({2-[(methylsulfanyl)methyl]-1,3-thiazol-4-yl}methyl)-5-(5-methylthiophen-2-yl)-2H-pyrazole-3-carboxamide
• 别名: 3-(5-methyl-2-thienyl)-N-({2-[(methylthio)methyl]-1,3-thiazol-4-yl}methyl)-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 8.988238
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.9290168
• LogD (pH = 7.4): 2.918416
• Log P: 2.929209
• 摩尔折射率: 96.5281 cm^3
• 极化性: 37.327908 Å^3
• 极化表面积: 70.67 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: 3
• 质子供体: 2
• Log P: 2.24
• LOG S: -3.77
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 6