2-[4-(3,6-dimethylpyrazin-2-yl)-1H-pyrazol-1-yl]-N-(2-ethyl-2H-1,2,3-triazol-4-yl)acetamide

• ChemBase编号: 592252
• 分子式: C15H18N8O
• 平均质量: 326.35642
• 单一同位素质量: 326.16035724
• SMILES: c1(c2nc(cnc2C)C)cn(nc1)CC(=O)Nc1nn(nc1)CC
• Canonical SMILES: CCn1ncc(n1)NC(=O)Cn1ncc(c1)c1nc(C)cnc1C
• InChI: InChI=1S/C15H18N8O/c1-4-23-18-7-13(21-23)20-14(24)9-22-8-12(6-17-22)15-11(3)16-5-10(2)19-15/h5-8H,4,9H2,1-3H3,(H,20,21,24)
• InChIKey: VCZLPSBZECRGPI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-(3,6-dimethylpyrazin-2-yl)-1H-pyrazol-1-yl]-N-(2-ethyl-2H-1,2,3-triazol-4-yl)acetamide
• IUPAC传统名: 2-[4-(3,6-dimethylpyrazin-2-yl)pyrazol-1-yl]-N-(2-ethyl-1,2,3-triazol-4-yl)acetamide
• 别名: 2-[4-(3,6-dimethylpyrazin-2-yl)-1H-pyrazol-1-yl]-N-(2-ethyl-2H-1,2,3-triazol-4-yl)acetamide

理论计算性质

JChem

• Acid pKa: 10.826774
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.12275573
• LogD (pH = 7.4): -0.12286728
• Log P: -0.12271233
• 摩尔折射率: 111.8508 cm^3
• 极化性: 33.84992 Å^3
• 极化表面积: 103.41 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: 6
• 质子供体: 1
• Log P: 0.52
• LOG S: -2.02
• 极化表面积: 103.41 Å^2
• 可自由旋转的化学键: 5