1-butyl-3-cyclopropyl-5-[(3,4-dimethoxyphenyl)methyl]-1H-1,2,4-triazole

• ChemBase编号: 675496
• 分子式: C18H25N3O2
• 平均质量: 315.41
• 单一同位素质量: 315.19467706
• SMILES: n1c(nn(c1Cc1cc(c(cc1)OC)OC)CCCC)C1CC1
• Canonical SMILES: CCCCn1nc(nc1Cc1ccc(c(c1)OC)OC)C1CC1
• InChI: InChI=1S/C18H25N3O2/c1-4-5-10-21-17(19-18(20-21)14-7-8-14)12-13-6-9-15(22-2)16(11-13)23-3/h6,9,11,14H,4-5,7-8,10,12H2,1-3H3
• InChIKey: MJEINAPHVIXXNX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-butyl-3-cyclopropyl-5-[(3,4-dimethoxyphenyl)methyl]-1H-1,2,4-triazole
• IUPAC传统名: 1-butyl-3-cyclopropyl-5-[(3,4-dimethoxyphenyl)methyl]-1,2,4-triazole
• 别名: 1-butyl-3-cyclopropyl-5-(3,4-dimethoxybenzyl)-1H-1,2,4-triazole

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.7853014
• LogD (pH = 7.4): 3.7855349
• Log P: 3.7855377
• 摩尔折射率: 102.1217 cm^3
• 极化性: 34.645275 Å^3
• 极化表面积: 49.17 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.73
• LOG S: -3.83
• 极化表面积: 49.17 Å^2
• 可自由旋转的化学键: 8