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

• ChemBase编号: 640189
• 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)NCCc1c(ccs1)C
• Canonical SMILES: O=C(c1[nH]nc(c1)C1CC1)NCCc1sccc1C
• InChI: InChI=1S/C14H17N3OS/c1-9-5-7-19-13(9)4-6-15-14(18)12-8-11(16-17-12)10-2-3-10/h5,7-8,10H,2-4,6H2,1H3,(H,15,18)(H,16,17)
• InChIKey: LTJUXHIHFSCJJT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-cyclopropyl-N-[2-(3-methylthiophen-2-yl)ethyl]-1H-pyrazole-5-carboxamide
• IUPAC传统名: 5-cyclopropyl-N-[2-(3-methylthiophen-2-yl)ethyl]-2H-pyrazole-3-carboxamide
• 别名: 3-cyclopropyl-N-[2-(3-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): 2.622232
• LogD (pH = 7.4): 2.6203113
• Log P: 2.6223507
• 摩尔折射率: 76.9978 cm^3
• 极化性: 28.40038 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: 3.3
• LOG S: -4.92
• 极化表面积: 57.78 Å^2
• 可自由旋转的化学键: 5