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

• ChemBase编号: 788243
• 分子式: C20H29N3O3
• 平均质量: 359.46256
• 单一同位素质量: 359.2208918
• SMILES: n1c(n(nc1Cc1cc(c(cc1)OC)OC)CCCC)C1CCOCC1
• Canonical SMILES: CCCCn1nc(nc1C1CCOCC1)Cc1ccc(c(c1)OC)OC
• InChI: InChI=1S/C20H29N3O3/c1-4-5-10-23-20(16-8-11-26-12-9-16)21-19(22-23)14-15-6-7-17(24-2)18(13-15)25-3/h6-7,13,16H,4-5,8-12,14H2,1-3H3
• InChIKey: BHYQSMRODSNSDA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-butyl-3-[(3,4-dimethoxyphenyl)methyl]-5-(oxan-4-yl)-1H-1,2,4-triazole
• IUPAC传统名: 1-butyl-3-[(3,4-dimethoxyphenyl)methyl]-5-(oxan-4-yl)-1,2,4-triazole
• 别名: 1-butyl-3-(3,4-dimethoxybenzyl)-5-(tetrahydro-2H-pyran-4-yl)-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): 3.3743196
• LogD (pH = 7.4): 3.3745892
• Log P: 3.3745928
• 摩尔折射率: 113.4732 cm^3
• 极化性: 39.025814 Å^3
• 极化表面积: 58.4 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: 5
• 质子供体: 0
• Log P: 2.91
• LOG S: -4.31
• 极化表面积: 58.4 Å^2
• 可自由旋转的化学键: 8