5-(2-butyl-2,5-dihydro-1H-pyrrole-1-carbonyl)-3-(5-methylthiophen-2-yl)-1H-pyrazole

• ChemBase编号: 609574
• 分子式: C17H21N3OS
• 平均质量: 315.43314
• 单一同位素质量: 315.14053331
• SMILES: c1(C(=O)N2C(C=CC2)CCCC)cc(n[nH]1)c1sc(cc1)C
• Canonical SMILES: CCCCC1C=CCN1C(=O)c1[nH]nc(c1)c1ccc(s1)C
• InChI: InChI=1S/C17H21N3OS/c1-3-4-6-13-7-5-10-20(13)17(21)15-11-14(18-19-15)16-9-8-12(2)22-16/h5,7-9,11,13H,3-4,6,10H2,1-2H3,(H,18,19)
• InChIKey: GLGUSUMGIXTNDR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(2-butyl-2,5-dihydro-1H-pyrrole-1-carbonyl)-3-(5-methylthiophen-2-yl)-1H-pyrazole
• IUPAC传统名: 3-(2-butyl-2,5-dihydropyrrole-1-carbonyl)-5-(5-methylthiophen-2-yl)-2H-pyrazole
• 别名: 5-[(2-butyl-2,5-dihydro-1H-pyrrol-1-yl)carbonyl]-3-(5-methyl-2-thienyl)-1H-pyrazole

理论计算性质

JChem

• Acid pKa: 8.952133
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 4.135279
• LogD (pH = 7.4): 4.1237187
• Log P: 4.135433
• 摩尔折射率: 91.6995 cm^3
• 极化性: 35.113773 Å^3
• 极化表面积: 48.99 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: 2
• 质子供体: 1
• Log P: 2.87
• LOG S: -3.95
• 极化表面积: 48.99 Å^2
• 可自由旋转的化学键: 5