4-(3,5-dimethyl-1-benzofuran-2-yl)-1-[(4-propyl-4H-1,2,4-triazol-3-yl)methyl]-1H-1,2,3-triazole

• ChemBase编号: 587140
• 分子式: C18H20N6O
• 平均质量: 336.391
• 单一同位素质量: 336.16985929
• SMILES: c1(c2c(c3c(o2)ccc(c3)C)C)nnn(c1)Cc1n(cnn1)CCC
• Canonical SMILES: CCCn1cnnc1Cn1nnc(c1)c1oc2c(c1C)cc(cc2)C
• InChI: InChI=1S/C18H20N6O/c1-4-7-23-11-19-21-17(23)10-24-9-15(20-22-24)18-13(3)14-8-12(2)5-6-16(14)25-18/h5-6,8-9,11H,4,7,10H2,1-3H3
• InChIKey: HZXDASBOKYDPDP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(3,5-dimethyl-1-benzofuran-2-yl)-1-[(4-propyl-4H-1,2,4-triazol-3-yl)methyl]-1H-1,2,3-triazole
• IUPAC传统名: 4-(3,5-dimethyl-1-benzofuran-2-yl)-1-[(4-propyl-1,2,4-triazol-3-yl)methyl]-1,2,3-triazole
• 别名: 4-(3,5-dimethyl-1-benzofuran-2-yl)-1-[(4-propyl-4H-1,2,4-triazol-3-yl)methyl]-1H-1,2,3-triazole

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.9806664
• LogD (pH = 7.4): 2.9809933
• Log P: 2.9809973
• 摩尔折射率: 108.1635 cm^3
• 极化性: 37.869736 Å^3
• 极化表面积: 74.56 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: 5
• 质子供体: 0
• Log P: 3.27
• LOG S: -4.45
• 极化表面积: 74.56 Å^2
• 可自由旋转的化学键: 5