2-methyl-5-{[4-(oxolan-3-yl)-1H-1,2,3-triazol-1-yl]methyl}pyrazine

• ChemBase编号: 469211
• 分子式: C12H15N5O
• 平均质量: 245.2804
• 单一同位素质量: 245.12766013
• SMILES: n1nc(cn1Cc1ncc(nc1)C)C1COCC1
• Canonical SMILES: Cc1cnc(cn1)Cn1nnc(c1)C1COCC1
• InChI: InChI=1S/C12H15N5O/c1-9-4-14-11(5-13-9)6-17-7-12(15-16-17)10-2-3-18-8-10/h4-5,7,10H,2-3,6,8H2,1H3
• InChIKey: PNZWDOGYBGQHDH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-5-{[4-(oxolan-3-yl)-1H-1,2,3-triazol-1-yl]methyl}pyrazine
• IUPAC传统名: 2-methyl-5-{[4-(oxolan-3-yl)-1,2,3-triazol-1-yl]methyl}pyrazine
• 别名: 2-methyl-5-{[4-(tetrahydrofuran-3-yl)-1H-1,2,3-triazol-1-yl]methyl}pyrazine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.21409944
• LogD (pH = 7.4): -0.21408507
• Log P: -0.2140849
• 摩尔折射率: 76.2737 cm^3
• 极化性: 24.874332 Å^3
• 极化表面积: 65.72 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: 5
• 质子供体: 0
• Log P: -0.94
• LOG S: -1.5
• 极化表面积: 65.72 Å^2
• 可自由旋转的化学键: 3