5-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-1-[2-(1H-imidazol-5-yl)ethyl]-3-(2-methoxyethyl)-1H-1,2,4-triazole

• ChemBase编号: 705034
• 分子式: C16H23N7O
• 平均质量: 329.40012
• 单一同位素质量: 329.19640839
• SMILES: c1(nc(nn1CCc1[nH]cnc1)CCOC)Cc1c([nH]nc1C)C
• Canonical SMILES: COCCc1nc(n(n1)CCc1[nH]cnc1)Cc1c(C)n[nH]c1C
• InChI: InChI=1S/C16H23N7O/c1-11-14(12(2)21-20-11)8-16-19-15(5-7-24-3)22-23(16)6-4-13-9-17-10-18-13/h9-10H,4-8H2,1-3H3,(H,17,18)(H,20,21)
• InChIKey: QNWNEPYBPJFUMQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-1-[2-(1H-imidazol-5-yl)ethyl]-3-(2-methoxyethyl)-1H-1,2,4-triazole
• IUPAC传统名: 5-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-1-[2-(3H-imidazol-4-yl)ethyl]-3-(2-methoxyethyl)-1,2,4-triazole
• 别名: 5-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-1-[2-(1H-imidazol-5-yl)ethyl]-3-(2-methoxyethyl)-1H-1,2,4-triazole

理论计算性质

JChem

• Acid pKa: 13.429412
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.39286882
• LogD (pH = 7.4): 0.13587014
• Log P: 0.3136145
• 摩尔折射率: 104.8142 cm^3
• 极化性: 34.047436 Å^3
• 极化表面积: 97.3 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.26
• LOG S: -3.13
• 极化表面积: 97.3 Å^2
• 可自由旋转的化学键: 8