3-cyclopropyl-1-[(3-methoxyphenyl)methyl]-5-[1-(1H-1,2,4-triazol-1-yl)ethyl]-1H-1,2,4-triazole

• ChemBase编号: 766199
• 分子式: C17H20N6O
• 平均质量: 324.3803
• 单一同位素质量: 324.16985929
• SMILES: c1(nc(nn1Cc1cc(OC)ccc1)C1CC1)C(n1ncnc1)C
• Canonical SMILES: COc1cccc(c1)Cn1nc(nc1C(n1cncn1)C)C1CC1
• InChI: InChI=1S/C17H20N6O/c1-12(23-11-18-10-19-23)17-20-16(14-6-7-14)21-22(17)9-13-4-3-5-15(8-13)24-2/h3-5,8,10-12,14H,6-7,9H2,1-2H3
• InChIKey: MMNIBVLCEPXECX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-cyclopropyl-1-[(3-methoxyphenyl)methyl]-5-[1-(1H-1,2,4-triazol-1-yl)ethyl]-1H-1,2,4-triazole
• IUPAC传统名: 3-cyclopropyl-1-[(3-methoxyphenyl)methyl]-5-[1-(1,2,4-triazol-1-yl)ethyl]-1,2,4-triazole
• 别名: 3-cyclopropyl-1-(3-methoxybenzyl)-5-[1-(1H-1,2,4-triazol-1-yl)ethyl]-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): 2.4334133
• LogD (pH = 7.4): 2.4336724
• Log P: 2.4336758
• 摩尔折射率: 113.7459 cm^3
• 极化性: 33.978146 Å^3
• 极化表面积: 70.65 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: 5
• 质子供体: 0
• Log P: 0.78
• LOG S: -2.23
• 极化表面积: 70.65 Å^2
• 可自由旋转的化学键: 6