1-butyl-5-[(4,5-dimethyl-1H-imidazol-1-yl)methyl]-3-(furan-2-yl)-1H-1,2,4-triazole

• ChemBase编号: 511711
• 分子式: C16H21N5O
• 平均质量: 299.37084
• 单一同位素质量: 299.17461032
• SMILES: n1c(nn(c1Cn1c(c(nc1)C)C)CCCC)c1occc1
• Canonical SMILES: CCCCn1nc(nc1Cn1cnc(c1C)C)c1ccco1
• InChI: InChI=1S/C16H21N5O/c1-4-5-8-21-15(10-20-11-17-12(2)13(20)3)18-16(19-21)14-7-6-9-22-14/h6-7,9,11H,4-5,8,10H2,1-3H3
• InChIKey: SFMXHWDDPDZDEP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.5545404
• LogD (pH = 7.4): 2.4891713
• Log P: 2.6466012
• 摩尔折射率: 107.3434 cm^3
• 极化性: 32.395004 Å^3
• 极化表面积: 61.67 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.85
• LOG S: -3.82
• 极化表面积: 61.67 Å^2
• 可自由旋转的化学键: 6