5-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-3-ethyl-1-(propan-2-yl)-1H-1,2,4-triazole

• ChemBase编号: 502334
• 分子式: C14H23N5
• 平均质量: 261.36592
• 单一同位素质量: 261.19534576
• SMILES: n1(c(nc(n1)CC)CCc1c([nH]nc1C)C)C(C)C
• Canonical SMILES: CCc1nc(n(n1)C(C)C)CCc1c(C)n[nH]c1C
• InChI: InChI=1S/C14H23N5/c1-6-13-15-14(19(18-13)9(2)3)8-7-12-10(4)16-17-11(12)5/h9H,6-8H2,1-5H3,(H,16,17)
• InChIKey: UVHGCNMVAOVTEO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-3-ethyl-1-(propan-2-yl)-1H-1,2,4-triazole
• IUPAC传统名: 5-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-3-ethyl-1-isopropyl-1,2,4-triazole
• 别名: 5-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-3-ethyl-1-isopropyl-1H-1,2,4-triazole

理论计算性质

JChem

• Acid pKa: 16.28437
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.688903
• LogD (pH = 7.4): 2.6931033
• Log P: 2.6931572
• 摩尔折射率: 89.7464 cm^3
• 极化性: 28.754059 Å^3
• 极化表面积: 59.39 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: 3
• 质子供体: 1
• Log P: 2.26
• LOG S: -3.04
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 5