5-{1H,4H,5H,6H-cyclopenta[c]pyrazol-3-yl}-3-cyclopropyl-1H-1,2,4-triazole

• ChemBase编号: 414271
• 分子式: C11H13N5
• 平均质量: 215.25442
• 单一同位素质量: 215.11709544
• SMILES: c1(c2nc(n[nH]2)C2CC2)n[nH]c2c1CCC2
• Canonical SMILES: C1Cc2c(C1)[nH]nc2c1[nH]nc(n1)C1CC1
• InChI: InChI=1S/C11H13N5/c1-2-7-8(3-1)13-14-9(7)11-12-10(15-16-11)6-4-5-6/h6H,1-5H2,(H,13,14)(H,12,15,16)
• InChIKey: ZDRZZJHVDAPTOJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{1H,4H,5H,6H-cyclopenta[c]pyrazol-3-yl}-3-cyclopropyl-1H-1,2,4-triazole
• IUPAC传统名: 3-{1H,4H,5H,6H-cyclopenta[c]pyrazol-3-yl}-5-cyclopropyl-2H-1,2,4-triazole
• 别名: 3-(3-cyclopropyl-1H-1,2,4-triazol-5-yl)-1,4,5,6-tetrahydrocyclopenta[c]pyrazole

理论计算性质

JChem

• Acid pKa: 8.118239
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.2884305
• LogD (pH = 7.4): 2.2157702
• Log P: 2.2894688
• 摩尔折射率: 72.2728 cm^3
• 极化性: 22.704956 Å^3
• 极化表面积: 70.25 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 0.71
• LOG S: -1.38
• 极化表面积: 70.25 Å^2
• 可自由旋转的化学键: 2