3-[2-(4H-1,2,4-triazol-4-yl)ethyl]-4,5,6,7-tetrahydro-1H-indazole

• ChemBase编号: 493201
• 分子式: C11H15N5
• 平均质量: 217.2703
• 单一同位素质量: 217.13274551
• SMILES: n1[nH]c2c(c1CCn1cnnc1)CCCC2
• Canonical SMILES: C1CCc2c(C1)c(n[nH]2)CCn1cnnc1
• InChI: InChI=1S/C11H15N5/c1-2-4-10-9(3-1)11(15-14-10)5-6-16-7-12-13-8-16/h7-8H,1-6H2,(H,14,15)
• InChIKey: LARLCTXGNMQWPC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-(4H-1,2,4-triazol-4-yl)ethyl]-4,5,6,7-tetrahydro-1H-indazole
• IUPAC传统名: 3-[2-(1,2,4-triazol-4-yl)ethyl]-4,5,6,7-tetrahydro-1H-indazole
• 别名: 3-[2-(4H-1,2,4-triazol-4-yl)ethyl]-4,5,6,7-tetrahydro-1H-indazole

理论计算性质

JChem

• Acid pKa: 16.163773
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.6794661
• LogD (pH = 7.4): 0.68146425
• Log P: 0.6814898
• 摩尔折射率: 64.1166 cm^3
• 极化性: 22.6829 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: -0.15
• LOG S: -1.97
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 3