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

• ChemBase编号: 338305
• 分子式: C11H14N6OS
• 平均质量: 278.33346
• 单一同位素质量: 278.0949801
• SMILES: c1(n[nH]c2c1CCC2)C(=O)NCCSc1[nH]nnc1
• Canonical SMILES: O=C(c1n[nH]c2c1CCC2)NCCSc1cnn[nH]1
• InChI: InChI=1S/C11H14N6OS/c18-11(10-7-2-1-3-8(7)14-16-10)12-4-5-19-9-6-13-17-15-9/h6H,1-5H2,(H,12,18)(H,14,16)(H,13,15,17)
• InChIKey: BXSBXJLEMGVMKL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 7.5638766
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 0.68857944
• LogD (pH = 7.4): 0.4726712
• Log P: 0.6922274
• 摩尔折射率: 74.61 cm^3
• 极化性: 26.972088 Å^3
• 极化表面积: 99.35 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: 4
• 质子供体: 3
• Log P: 0.05
• LOG S: -2.58
• 极化表面积: 99.35 Å^2
• 可自由旋转的化学键: 5