N-[3-(2-ethyl-1H-imidazol-1-yl)propyl]-3-(5-methylthiophen-2-yl)-1H-pyrazole-5-carboxamide

• ChemBase编号: 749642
• 分子式: C17H21N5OS
• 平均质量: 343.44654
• 单一同位素质量: 343.14668132
• SMILES: c1(cc(n[nH]1)c1sc(cc1)C)C(=O)NCCCn1c(ncc1)CC
• Canonical SMILES: CCc1nccn1CCCNC(=O)c1[nH]nc(c1)c1ccc(s1)C
• InChI: InChI=1S/C17H21N5OS/c1-3-16-18-8-10-22(16)9-4-7-19-17(23)14-11-13(20-21-14)15-6-5-12(2)24-15/h5-6,8,10-11H,3-4,7,9H2,1-2H3,(H,19,23)(H,20,21)
• InChIKey: SSPCBSMKNKNYGH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(2-ethyl-1H-imidazol-1-yl)propyl]-3-(5-methylthiophen-2-yl)-1H-pyrazole-5-carboxamide
• IUPAC传统名: N-[3-(2-ethylimidazol-1-yl)propyl]-5-(5-methylthiophen-2-yl)-2H-pyrazole-3-carboxamide
• 别名: N-[3-(2-ethyl-1H-imidazol-1-yl)propyl]-3-(5-methyl-2-thienyl)-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 9.002056
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.5237063
• LogD (pH = 7.4): 2.3096604
• Log P: 2.416396
• 摩尔折射率: 96.1819 cm^3
• 极化性: 36.89231 Å^3
• 极化表面积: 75.6 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: 3
• 质子供体: 2
• Log P: 1.33
• LOG S: -2.84
• 极化表面积: 75.6 Å^2
• 可自由旋转的化学键: 7