3-(2-{2-[2-(2-methylphenyl)pyrimidin-5-yl]-1H-imidazol-1-yl}ethyl)-4,5-dihydro-1H-1,2,4-triazol-5-one

• ChemBase编号: 505988
• 分子式: C18H17N7O
• 平均质量: 347.37388
• 单一同位素质量: 347.1494582
• SMILES: c1(n(ccn1)CCc1[nH]c(=O)[nH]n1)c1cnc(nc1)c1c(C)cccc1
• Canonical SMILES: Cc1ccccc1c1ncc(cn1)c1nccn1CCc1n[nH]c(=O)[nH]1
• InChI: InChI=1S/C18H17N7O/c1-12-4-2-3-5-14(12)16-20-10-13(11-21-16)17-19-7-9-25(17)8-6-15-22-18(26)24-23-15/h2-5,7,9-11H,6,8H2,1H3,(H2,22,23,24,26)
• InChIKey: XMGBWGAIVXLHEG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-{2-[2-(2-methylphenyl)pyrimidin-5-yl]-1H-imidazol-1-yl}ethyl)-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC传统名: 5-(2-{2-[2-(2-methylphenyl)pyrimidin-5-yl]imidazol-1-yl}ethyl)-2,4-dihydro-1,2,4-triazol-3-one
• 别名: 5-(2-{2-[2-(2-methylphenyl)pyrimidin-5-yl]-1H-imidazol-1-yl}ethyl)-2,4-dihydro-3H-1,2,4-triazol-3-one

理论计算性质

JChem

• Acid pKa: 8.561578
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.6720936
• LogD (pH = 7.4): 3.0307553
• Log P: 3.0675855
• 摩尔折射率: 117.4336 cm^3
• 极化性: 37.29353 Å^3
• 极化表面积: 97.09 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.61
• LOG S: -2.25
• 极化表面积: 105.14 Å^2
• 可自由旋转的化学键: 5