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

• ChemBase编号: 760388
• 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)NCCSc1ncn[nH]1
• Canonical SMILES: O=C(c1n[nH]c2c1CCC2)NCCSc1ncn[nH]1
• InChI: InChI=1S/C11H14N6OS/c18-10(9-7-2-1-3-8(7)15-16-9)12-4-5-19-11-13-6-14-17-11/h6H,1-5H2,(H,12,18)(H,15,16)(H,13,14,17)
• InChIKey: YHYGQOJNSLRODR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 7.4075108
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 0.97631586
• LogD (pH = 7.4): 0.69456357
• Log P: 0.98154265
• 摩尔折射率: 75.6471 cm^3
• 极化性: 26.978355 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: -0.06
• LOG S: -2.49
• 极化表面积: 99.35 Å^2
• 可自由旋转的化学键: 5