2-{1-methyl-5-[4-(morpholin-4-yl)phenyl]-1H-1,2,4-triazol-3-yl}acetamide

• ChemBase编号: 693286
• 分子式: C15H19N5O2
• 平均质量: 301.34366
• 单一同位素质量: 301.15387487
• SMILES: n1c(n(nc1CC(=O)N)C)c1ccc(N2CCOCC2)cc1
• Canonical SMILES: NC(=O)Cc1nc(n(n1)C)c1ccc(cc1)N1CCOCC1
• InChI: InChI=1S/C15H19N5O2/c1-19-15(17-14(18-19)10-13(16)21)11-2-4-12(5-3-11)20-6-8-22-9-7-20/h2-5H,6-10H2,1H3,(H2,16,21)
• InChIKey: BTKKLYYDMMTKER-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-methyl-5-[4-(morpholin-4-yl)phenyl]-1H-1,2,4-triazol-3-yl}acetamide
• IUPAC传统名: 2-{1-methyl-5-[4-(morpholin-4-yl)phenyl]-1,2,4-triazol-3-yl}acetamide
• 别名: 2-[1-methyl-5-(4-morpholin-4-ylphenyl)-1H-1,2,4-triazol-3-yl]acetamide

理论计算性质

JChem

• Acid pKa: 15.795943
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.1868181
• LogD (pH = 7.4): 1.1868567
• Log P: 1.1868573
• 摩尔折射率: 105.5309 cm^3
• 极化性: 31.649403 Å^3
• 极化表面积: 86.27 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: 4
• 质子供体: 1
• Log P: -0.03
• LOG S: -2.68
• 极化表面积: 86.27 Å^2
• 可自由旋转的化学键: 4