3-cyclopropyl-1-(4-methoxyphenyl)-5-(1-methyl-1H-imidazol-2-yl)-1H-1,2,4-triazole

• ChemBase编号: 447870
• 分子式: C16H17N5O
• 平均质量: 295.33908
• 单一同位素质量: 295.14331019
• SMILES: c1(nc(nn1c1ccc(cc1)OC)C1CC1)c1n(ccn1)C
• Canonical SMILES: COc1ccc(cc1)n1nc(nc1c1nccn1C)C1CC1
• InChI: InChI=1S/C16H17N5O/c1-20-10-9-17-15(20)16-18-14(11-3-4-11)19-21(16)12-5-7-13(22-2)8-6-12/h5-11H,3-4H2,1-2H3
• InChIKey: IGQVTVNUDAFWEH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-cyclopropyl-1-(4-methoxyphenyl)-5-(1-methyl-1H-imidazol-2-yl)-1H-1,2,4-triazole
• IUPAC传统名: 3-cyclopropyl-1-(4-methoxyphenyl)-5-(1-methylimidazol-2-yl)-1,2,4-triazole
• 别名: 3-cyclopropyl-1-(4-methoxyphenyl)-5-(1-methyl-1H-imidazol-2-yl)-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): 2.8379087
• LogD (pH = 7.4): 2.8806593
• Log P: 2.8812368
• 摩尔折射率: 104.9991 cm^3
• 极化性: 31.927387 Å^3
• 极化表面积: 57.76 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.67
• LOG S: -3.63
• 极化表面积: 57.76 Å^2
• 可自由旋转的化学键: 4