4-[(3-methylphenyl)methyl]-3-(pyrazin-2-yl)-4,5-dihydro-1H-1,2,4-triazol-5-one

• ChemBase编号: 641837
• 分子式: C14H13N5O
• 平均质量: 267.28592
• 单一同位素质量: 267.11201006
• SMILES: n1(c(n[nH]c1=O)c1nccnc1)Cc1cc(ccc1)C
• Canonical SMILES: Cc1cccc(c1)Cn1c(=O)[nH]nc1c1cnccn1
• InChI: InChI=1S/C14H13N5O/c1-10-3-2-4-11(7-10)9-19-13(17-18-14(19)20)12-8-15-5-6-16-12/h2-8H,9H2,1H3,(H,18,20)
• InChIKey: HWIROCJBPFTDKK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(3-methylphenyl)methyl]-3-(pyrazin-2-yl)-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC传统名: 4-[(3-methylphenyl)methyl]-5-(pyrazin-2-yl)-2H-1,2,4-triazol-3-one
• 别名: 4-(3-methylbenzyl)-5-pyrazin-2-yl-2,4-dihydro-3H-1,2,4-triazol-3-one

理论计算性质

JChem

• Acid pKa: 10.0493765
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.7063806
• LogD (pH = 7.4): 1.7054927
• Log P: 1.706392
• 摩尔折射率: 73.7008 cm^3
• 极化性: 27.760815 Å^3
• 极化表面积: 70.48 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.9
• LOG S: -2.77
• 极化表面积: 76.46 Å^2
• 可自由旋转的化学键: 3