N-[2-(5-methylthiophen-2-yl)ethyl]-1H,4H,5H,6H-cyclopenta[c]pyrazole-3-carboxamide

• ChemBase编号: 643218
• 分子式: C14H17N3OS
• 平均质量: 275.36928
• 单一同位素质量: 275.10923318
• SMILES: c1(n[nH]c2c1CCC2)C(=O)NCCc1sc(cc1)C
• Canonical SMILES: Cc1ccc(s1)CCNC(=O)c1n[nH]c2c1CCC2
• InChI: InChI=1S/C14H17N3OS/c1-9-5-6-10(19-9)7-8-15-14(18)13-11-3-2-4-12(11)16-17-13/h5-6H,2-4,7-8H2,1H3,(H,15,18)(H,16,17)
• InChIKey: WWHIAWZRFIZWHU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(5-methylthiophen-2-yl)ethyl]-1H,4H,5H,6H-cyclopenta[c]pyrazole-3-carboxamide
• IUPAC传统名: N-[2-(5-methylthiophen-2-yl)ethyl]-1H,4H,5H,6H-cyclopenta[c]pyrazole-3-carboxamide
• 别名: N-[2-(5-methyl-2-thienyl)ethyl]-1,4,5,6-tetrahydrocyclopenta[c]pyrazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 13.0475235
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 3.081248
• LogD (pH = 7.4): 3.0812511
• Log P: 3.081252
• 摩尔折射率: 77.6854 cm^3
• 极化性: 28.331955 Å^3
• 极化表面积: 57.78 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 2
• Log P: 1.7
• LOG S: -2.66
• 极化表面积: 57.78 Å^2
• 可自由旋转的化学键: 4