3-cyclopentyl-5-[2-(3,4-dimethoxyphenyl)ethyl]-1-methyl-1H-1,2,4-triazole

• ChemBase编号: 730967
• 分子式: C18H25N3O2
• 平均质量: 315.41
• 单一同位素质量: 315.19467706
• SMILES: n1c(nn(c1CCc1cc(c(cc1)OC)OC)C)C1CCCC1
• Canonical SMILES: COc1ccc(cc1OC)CCc1nc(nn1C)C1CCCC1
• InChI: InChI=1S/C18H25N3O2/c1-21-17(19-18(20-21)14-6-4-5-7-14)11-9-13-8-10-15(22-2)16(12-13)23-3/h8,10,12,14H,4-7,9,11H2,1-3H3
• InChIKey: BFIPXXQOALCVAR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-cyclopentyl-5-[2-(3,4-dimethoxyphenyl)ethyl]-1-methyl-1H-1,2,4-triazole
• IUPAC传统名: 3-cyclopentyl-5-[2-(3,4-dimethoxyphenyl)ethyl]-1-methyl-1,2,4-triazole
• 别名: 3-cyclopentyl-5-[2-(3,4-dimethoxyphenyl)ethyl]-1-methyl-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): 3.7825181
• LogD (pH = 7.4): 3.7830167
• Log P: 3.783023
• 摩尔折射率: 102.0511 cm^3
• 极化性: 34.571247 Å^3
• 极化表面积: 49.17 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: 3.07
• LOG S: -4.12
• 极化表面积: 49.17 Å^2
• 可自由旋转的化学键: 6