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

• ChemBase编号: 598837
• 分子式: C17H17N7O
• 平均质量: 335.36318
• 单一同位素质量: 335.1494582
• SMILES: c1(c2n(ccn2)CCc2[nH]c(=O)[nH]n2)c(n2nccc2)ccc(c1)C
• Canonical SMILES: Cc1ccc(c(c1)c1nccn1CCc1n[nH]c(=O)[nH]1)n1cccn1
• InChI: InChI=1S/C17H17N7O/c1-12-3-4-14(24-8-2-6-19-24)13(11-12)16-18-7-10-23(16)9-5-15-20-17(25)22-21-15/h2-4,6-8,10-11H,5,9H2,1H3,(H2,20,21,22,25)
• InChIKey: VRRALOCUWVXVNW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.56199
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.587108
• LogD (pH = 7.4): 2.0401158
• Log P: 2.0809453
• 摩尔折射率: 103.7199 cm^3
• 极化性: 35.878963 Å^3
• 极化表面积: 89.13 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: 4
• 质子供体: 2
• Log P: 0.83
• LOG S: -2.35
• 极化表面积: 97.18 Å^2
• 可自由旋转的化学键: 5