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

• ChemBase编号: 317437
• 分子式: C20H23N7O
• 平均质量: 377.44292
• 单一同位素质量: 377.19640839
• SMILES: n1(c(c(nc1)c1ccccc1)CCn1nccc1)Cc1n(cnn1)CCOC
• Canonical SMILES: COCCn1cnnc1Cn1cnc(c1CCn1cccn1)c1ccccc1
• InChI: InChI=1S/C20H23N7O/c1-28-13-12-25-16-22-24-19(25)14-26-15-21-20(17-6-3-2-4-7-17)18(26)8-11-27-10-5-9-23-27/h2-7,9-10,15-16H,8,11-14H2,1H3
• InChIKey: VWGNLRZGGPRRRT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(2-methoxyethyl)-3-({4-phenyl-5-[2-(1H-pyrazol-1-yl)ethyl]-1H-imidazol-1-yl}methyl)-4H-1,2,4-triazole
• IUPAC传统名: 4-(2-methoxyethyl)-3-({4-phenyl-5-[2-(pyrazol-1-yl)ethyl]imidazol-1-yl}methyl)-1,2,4-triazole
• 别名: 4-(2-methoxyethyl)-3-({4-phenyl-5-[2-(1H-pyrazol-1-yl)ethyl]-1H-imidazol-1-yl}methyl)-4H-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): 0.6247822
• LogD (pH = 7.4): 1.1237271
• Log P: 1.13924
• 摩尔折射率: 119.9834 cm^3
• 极化性: 41.441364 Å^3
• 极化表面积: 75.58 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: -0.05
• LOG S: -3.22
• 极化表面积: 75.58 Å^2
• 可自由旋转的化学键: 9