3-(cyclopropylmethyl)-5-(3,5-dimethoxyphenyl)-1-methyl-1H-1,2,4-triazole

• ChemBase编号: 722051
• 分子式: C15H19N3O2
• 平均质量: 273.33026
• 单一同位素质量: 273.14772686
• SMILES: c1(nc(nn1C)CC1CC1)c1cc(cc(c1)OC)OC
• Canonical SMILES: COc1cc(cc(c1)OC)c1nc(nn1C)CC1CC1
• InChI: InChI=1S/C15H19N3O2/c1-18-15(16-14(17-18)6-10-4-5-10)11-7-12(19-2)9-13(8-11)20-3/h7-10H,4-6H2,1-3H3
• InChIKey: LFRMIVRKYWRKIP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(cyclopropylmethyl)-5-(3,5-dimethoxyphenyl)-1-methyl-1H-1,2,4-triazole
• IUPAC传统名: 3-(cyclopropylmethyl)-5-(3,5-dimethoxyphenyl)-1-methyl-1,2,4-triazole
• 别名: 3-(cyclopropylmethyl)-5-(3,5-dimethoxyphenyl)-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): 2.7509832
• LogD (pH = 7.4): 2.7510357
• Log P: 2.7510362
• 摩尔折射率: 98.7622 cm^3
• 极化性: 29.875267 Å^3
• 极化表面积: 49.17 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: 4
• 质子供体: 0
• Log P: 2.94
• LOG S: -3.71
• 极化表面积: 49.17 Å^2
• 可自由旋转的化学键: 5