4-[5-(5-methylpyrazin-2-yl)-1-propyl-1H-1,2,4-triazol-3-yl]benzamide

• ChemBase编号: 828876
• 分子式: C17H18N6O
• 平均质量: 322.36442
• 单一同位素质量: 322.15420923
• SMILES: n1c(n(nc1c1ccc(C(=O)N)cc1)CCC)c1ncc(nc1)C
• Canonical SMILES: CCCn1nc(nc1c1cnc(cn1)C)c1ccc(cc1)C(=O)N
• InChI: InChI=1S/C17H18N6O/c1-3-8-23-17(14-10-19-11(2)9-20-14)21-16(22-23)13-6-4-12(5-7-13)15(18)24/h4-7,9-10H,3,8H2,1-2H3,(H2,18,24)
• InChIKey: DGUVSSJDLHEGTO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[5-(5-methylpyrazin-2-yl)-1-propyl-1H-1,2,4-triazol-3-yl]benzamide
• IUPAC传统名: 4-[5-(5-methylpyrazin-2-yl)-1-propyl-1,2,4-triazol-3-yl]benzamide
• 别名: 4-[5-(5-methylpyrazin-2-yl)-1-propyl-1H-1,2,4-triazol-3-yl]benzamide

理论计算性质

JChem

• Acid pKa: 13.904456
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.8208067
• LogD (pH = 7.4): 1.8208108
• Log P: 1.8208109
• 摩尔折射率: 122.9049 cm^3
• 极化性: 35.05914 Å^3
• 极化表面积: 99.58 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: 5
• 质子供体: 1
• Log P: 2.83
• LOG S: -3.97
• 极化表面积: 99.58 Å^2
• 可自由旋转的化学键: 5