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

• ChemBase编号: 583656
• 分子式: C17H17N5
• 平均质量: 291.35038
• 单一同位素质量: 291.14839557
• SMILES: c1(c2n[nH]c3c2CCC3)nc(nn1c1ccccc1)C1CC1
• Canonical SMILES: c1ccc(cc1)n1nc(nc1c1n[nH]c2c1CCC2)C1CC1
• InChI: InChI=1S/C17H17N5/c1-2-5-12(6-3-1)22-17(18-16(21-22)11-9-10-11)15-13-7-4-8-14(13)19-20-15/h1-3,5-6,11H,4,7-10H2,(H,19,20)
• InChIKey: POSJACDWCFTKNU-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-1-phenyl-1H-1,2,4-triazole
• IUPAC传统名: 5-{1H,4H,5H,6H-cyclopenta[c]pyrazol-3-yl}-3-cyclopropyl-1-phenyl-1,2,4-triazole
• 别名: 3-(3-cyclopropyl-1-phenyl-1H-1,2,4-triazol-5-yl)-1,4,5,6-tetrahydrocyclopenta[c]pyrazole

理论计算性质

JChem

• Acid pKa: 14.9937315
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.9766157
• LogD (pH = 7.4): 3.9766314
• Log P: 3.9766316
• 摩尔折射率: 96.9471 cm^3
• 极化性: 32.976788 Å^3
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.52
• LOG S: -4.33
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 3