2-{3-[1-tert-butyl-3-(pyridin-4-yl)-1H-1,2,4-triazol-5-yl]phenoxy}acetamide

• ChemBase编号: 586160
• 分子式: C19H21N5O2
• 平均质量: 351.40234
• 单一同位素质量: 351.16952494
• SMILES: n1c(n(nc1c1ccncc1)C(C)(C)C)c1cc(OCC(=O)N)ccc1
• Canonical SMILES: NC(=O)COc1cccc(c1)c1nc(nn1C(C)(C)C)c1ccncc1
• InChI: InChI=1S/C19H21N5O2/c1-19(2,3)24-18(22-17(23-24)13-7-9-21-10-8-13)14-5-4-6-15(11-14)26-12-16(20)25/h4-11H,12H2,1-3H3,(H2,20,25)
• InChIKey: HJATVZOSVBNBBA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.338152
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.2963278
• LogD (pH = 7.4): 2.2974586
• Log P: 2.2974732
• 摩尔折射率: 130.6669 cm^3
• 极化性: 38.75268 Å^3
• 极化表面积: 95.92 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: 2.78
• LOG S: -4.14
• 极化表面积: 95.92 Å^2
• 可自由旋转的化学键: 6