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

• ChemBase编号: 721078
• 分子式: C18H27N5
• 平均质量: 313.44048
• 单一同位素质量: 313.22664589
• SMILES: n1n(c(nc1C1CC1)CCc1c([nH]nc1C)C)C1CCCCC1
• Canonical SMILES: Cc1[nH]nc(c1CCc1nc(nn1C1CCCCC1)C1CC1)C
• InChI: InChI=1S/C18H27N5/c1-12-16(13(2)21-20-12)10-11-17-19-18(14-8-9-14)22-23(17)15-6-4-3-5-7-15/h14-15H,3-11H2,1-2H3,(H,20,21)
• InChIKey: PFISRKVOWCJABB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.28436
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.6914618
• LogD (pH = 7.4): 3.695555
• Log P: 3.6956072
• 摩尔折射率: 104.3655 cm^3
• 极化性: 34.66173 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: 2.89
• LOG S: -3.95
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 5