1-cyclohexyl-5-[1-(1H-imidazol-1-ylmethyl)cyclopropyl]-3-(2-methoxyethyl)-1H-1,2,4-triazole

• ChemBase编号: 831854
• 分子式: C18H27N5O
• 平均质量: 329.43988
• 单一同位素质量: 329.22156051
• SMILES: c1(C2(CC2)Cn2cncc2)n(nc(n1)CCOC)C1CCCCC1
• Canonical SMILES: COCCc1nn(c(n1)C1(CC1)Cn1cncc1)C1CCCCC1
• InChI: InChI=1S/C18H27N5O/c1-24-12-7-16-20-17(23(21-16)15-5-3-2-4-6-15)18(8-9-18)13-22-11-10-19-14-22/h10-11,14-15H,2-9,12-13H2,1H3
• InChIKey: DMBPZYCCFQANGI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclohexyl-5-[1-(1H-imidazol-1-ylmethyl)cyclopropyl]-3-(2-methoxyethyl)-1H-1,2,4-triazole
• IUPAC传统名: 1-cyclohexyl-5-[1-(imidazol-1-ylmethyl)cyclopropyl]-3-(2-methoxyethyl)-1,2,4-triazole
• 别名: 1-cyclohexyl-5-[1-(1H-imidazol-1-ylmethyl)cyclopropyl]-3-(2-methoxyethyl)-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): 1.982274
• LogD (pH = 7.4): 2.5568442
• Log P: 2.6318142
• 摩尔折射率: 104.6907 cm^3
• 极化性: 35.52586 Å^3
• 极化表面积: 57.76 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.6
• LOG S: -2.97
• 极化表面积: 57.76 Å^2
• 可自由旋转的化学键: 7