1-butyl-5-(3-methoxy-4-methylphenyl)-3-(1H-1,2,4-triazol-1-ylmethyl)-1H-1,2,4-triazole

• ChemBase编号: 670469
• 分子式: C17H22N6O
• 平均质量: 326.39618
• 单一同位素质量: 326.18550935
• SMILES: n1c(n(nc1Cn1ncnc1)CCCC)c1cc(c(cc1)C)OC
• Canonical SMILES: CCCCn1nc(nc1c1ccc(c(c1)OC)C)Cn1cncn1
• InChI: InChI=1S/C17H22N6O/c1-4-5-8-23-17(14-7-6-13(2)15(9-14)24-3)20-16(21-23)10-22-12-18-11-19-22/h6-7,9,11-12H,4-5,8,10H2,1-3H3
• InChIKey: BBOVYRPSIPWYQW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-butyl-5-(3-methoxy-4-methylphenyl)-3-(1H-1,2,4-triazol-1-ylmethyl)-1H-1,2,4-triazole
• IUPAC传统名: 1-butyl-5-(3-methoxy-4-methylphenyl)-3-(1,2,4-triazol-1-ylmethyl)-1,2,4-triazole
• 别名: 1-butyl-5-(3-methoxy-4-methylphenyl)-3-(1H-1,2,4-triazol-1-ylmethyl)-1H-1,2,4-triazole

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.0742886
• LogD (pH = 7.4): 3.0745177
• Log P: 3.0745206
• 摩尔折射率: 126.8159 cm^3
• 极化性: 35.36951 Å^3
• 极化表面积: 70.65 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.11
• LOG S: -4.24
• 极化表面积: 70.65 Å^2
• 可自由旋转的化学键: 7