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

• ChemBase编号: 565131
• 分子式: C17H23N5O
• 平均质量: 313.39742
• 单一同位素质量: 313.19026038
• SMILES: n1c(nc(n1C(C)(C)C)CCc1n[nH]c(c1C)C)c1occc1
• Canonical SMILES: Cc1c(C)[nH]nc1CCc1nc(nn1C(C)(C)C)c1ccco1
• InChI: InChI=1S/C17H23N5O/c1-11-12(2)19-20-13(11)8-9-15-18-16(14-7-6-10-23-14)21-22(15)17(3,4)5/h6-7,10H,8-9H2,1-5H3,(H,19,20)
• InChIKey: PJLLWSIMDZQXBE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.438536
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.3243494
• LogD (pH = 7.4): 3.3267634
• Log P: 3.3267941
• 摩尔折射率: 112.9612 cm^3
• 极化性: 34.149117 Å^3
• 极化表面积: 72.53 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: 4
• 质子供体: 1
• Log P: 3.06
• LOG S: -4.1
• 极化表面积: 72.53 Å^2
• 可自由旋转的化学键: 5