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

• ChemBase编号: 853923
• 分子式: C19H24N6O
• 平均质量: 352.43346
• 单一同位素质量: 352.20115942
• SMILES: n1c(n(nc1C1CC1)c1ccc(cc1)OC)C(Cn1nc(nc1C)C)C
• Canonical SMILES: COc1ccc(cc1)n1nc(nc1C(Cn1nc(nc1C)C)C)C1CC1
• InChI: InChI=1S/C19H24N6O/c1-12(11-24-14(3)20-13(2)22-24)19-21-18(15-5-6-15)23-25(19)16-7-9-17(26-4)10-8-16/h7-10,12,15H,5-6,11H2,1-4H3
• InChIKey: OWITVLSRMGPGHC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-cyclopropyl-5-[1-(dimethyl-1H-1,2,4-triazol-1-yl)propan-2-yl]-1-(4-methoxyphenyl)-1H-1,2,4-triazole
• IUPAC传统名: 3-cyclopropyl-5-[1-(dimethyl-1,2,4-triazol-1-yl)propan-2-yl]-1-(4-methoxyphenyl)-1,2,4-triazole
• 别名: 3-cyclopropyl-5-[2-(3,5-dimethyl-1H-1,2,4-triazol-1-yl)-1-methylethyl]-1-(4-methoxyphenyl)-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): 3.3993707
• LogD (pH = 7.4): 3.4004066
• Log P: 3.40042
• 摩尔折射率: 112.4367 cm^3
• 极化性: 38.163406 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: 2.88
• LOG S: -4.23
• 极化表面积: 70.65 Å^2
• 可自由旋转的化学键: 6