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

• ChemBase编号: 406937
• 分子式: C19H21N5O
• 平均质量: 335.40294
• 单一同位素质量: 335.17461032
• SMILES: n1c(n(nc1C1COCC1)Cc1cc(ccc1)C)c1ncc(nc1)C
• Canonical SMILES: Cc1ncc(nc1)c1nc(nn1Cc1cccc(c1)C)C1CCOC1
• InChI: InChI=1S/C19H21N5O/c1-13-4-3-5-15(8-13)11-24-19(17-10-20-14(2)9-21-17)22-18(23-24)16-6-7-25-12-16/h3-5,8-10,16H,6-7,11-12H2,1-2H3
• InChIKey: XPFKATRHZFAUBY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.612402
• LogD (pH = 7.4): 2.612406
• Log P: 2.612406
• 摩尔折射率: 117.4167 cm^3
• 极化性: 36.876 Å^3
• 极化表面积: 65.72 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.64
• LOG S: -3.9
• 极化表面积: 65.72 Å^2
• 可自由旋转的化学键: 4