2-{5-[6-(dimethylamino)pyridin-3-yl]-1-(2-methoxyphenyl)-1H-1,2,4-triazol-3-yl}acetamide

• ChemBase编号: 621742
• 分子式: C18H20N6O2
• 平均质量: 352.3904
• 单一同位素质量: 352.16477391
• SMILES: n1(c(nc(n1)CC(=O)N)c1cnc(N(C)C)cc1)c1c(OC)cccc1
• Canonical SMILES: COc1ccccc1n1nc(nc1c1ccc(nc1)N(C)C)CC(=O)N
• InChI: InChI=1S/C18H20N6O2/c1-23(2)17-9-8-12(11-20-17)18-21-16(10-15(19)25)22-24(18)13-6-4-5-7-14(13)26-3/h4-9,11H,10H2,1-3H3,(H2,19,25)
• InChIKey: IBGJVUDXOKWJAQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{5-[6-(dimethylamino)pyridin-3-yl]-1-(2-methoxyphenyl)-1H-1,2,4-triazol-3-yl}acetamide
• IUPAC传统名: 2-{5-[6-(dimethylamino)pyridin-3-yl]-1-(2-methoxyphenyl)-1,2,4-triazol-3-yl}acetamide
• 别名: 2-[5-[6-(dimethylamino)pyridin-3-yl]-1-(2-methoxyphenyl)-1H-1,2,4-triazol-3-yl]acetamide

理论计算性质

JChem

• Acid pKa: 15.585702
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.1316402
• LogD (pH = 7.4): 2.324404
• Log P: 2.3275485
• 摩尔折射率: 110.5345 cm^3
• 极化性: 38.12488 Å^3
• 极化表面积: 99.16 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.54
• LOG S: -3.94
• 极化表面积: 99.16 Å^2
• 可自由旋转的化学键: 6