2-(3-cyclopropyl-1H-1,2,4-triazol-5-yl)-5-methylpyrazine

• ChemBase编号: 776996
• 分子式: C10H11N5
• 平均质量: 201.22784
• 单一同位素质量: 201.10144538
• SMILES: n1c([nH]nc1C1CC1)c1ncc(nc1)C
• Canonical SMILES: Cc1cnc(cn1)c1[nH]nc(n1)C1CC1
• InChI: InChI=1S/C10H11N5/c1-6-4-12-8(5-11-6)10-13-9(14-15-10)7-2-3-7/h4-5,7H,2-3H2,1H3,(H,13,14,15)
• InChIKey: DNUUUHXWWRNRGP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-cyclopropyl-1H-1,2,4-triazol-5-yl)-5-methylpyrazine
• IUPAC传统名: 2-(5-cyclopropyl-2H-1,2,4-triazol-3-yl)-5-methylpyrazine
• 别名: 2-(3-cyclopropyl-1H-1,2,4-triazol-5-yl)-5-methylpyrazine

理论计算性质

JChem

• Acid pKa: 8.175284
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.0355206
• LogD (pH = 7.4): 0.97110236
• Log P: 1.0364159
• 摩尔折射率: 65.9504 cm^3
• 极化性: 21.228241 Å^3
• 极化表面积: 67.35 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.48
• LOG S: -1.08
• 极化表面积: 67.35 Å^2
• 可自由旋转的化学键: 2