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

• ChemBase编号: 359155
• 分子式: C14H17N3OS
• 平均质量: 275.36928
• 单一同位素质量: 275.10923318
• SMILES: c1(cc(n[nH]1)C1CC1)C(=O)NCCc1sc(cc1)C
• Canonical SMILES: O=C(c1[nH]nc(c1)C1CC1)NCCc1ccc(s1)C
• InChI: InChI=1S/C14H17N3OS/c1-9-2-5-11(19-9)6-7-15-14(18)13-8-12(16-17-13)10-3-4-10/h2,5,8,10H,3-4,6-7H2,1H3,(H,15,18)(H,16,17)
• InChIKey: HSNITBIWIQGOND-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.716673
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 2.7546713
• LogD (pH = 7.4): 2.7527506
• Log P: 2.7547903
• 摩尔折射率: 77.0129 cm^3
• 极化性: 28.403786 Å^3
• 极化表面积: 57.78 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: 2
• Log P: 3.35
• LOG S: -5.16
• 极化表面积: 57.78 Å^2
• 可自由旋转的化学键: 5