2-(2-methyl-1,3-thiazol-4-yl)-N-{[3-(pyridin-4-yl)-1H-1,2,4-triazol-5-yl]methyl}acetamide

• ChemBase编号: 387648
• 分子式: C14H14N6OS
• 平均质量: 314.36556
• 单一同位素质量: 314.0949801
• SMILES: n1c(n[nH]c1CNC(=O)Cc1nc(sc1)C)c1ccncc1
• Canonical SMILES: O=C(Cc1csc(n1)C)NCc1[nH]nc(n1)c1ccncc1
• InChI: InChI=1S/C14H14N6OS/c1-9-17-11(8-22-9)6-13(21)16-7-12-18-14(20-19-12)10-2-4-15-5-3-10/h2-5,8H,6-7H2,1H3,(H,16,21)(H,18,19,20)
• InChIKey: OSOJYTNWFPDECZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-methyl-1,3-thiazol-4-yl)-N-{[3-(pyridin-4-yl)-1H-1,2,4-triazol-5-yl]methyl}acetamide
• IUPAC传统名: 2-(2-methyl-1,3-thiazol-4-yl)-N-{[5-(pyridin-4-yl)-2H-1,2,4-triazol-3-yl]methyl}acetamide
• 别名: 2-(2-methyl-1,3-thiazol-4-yl)-N-{[3-(4-pyridinyl)-1H-1,2,4-triazol-5-yl]methyl}acetamide

理论计算性质

JChem

• Acid pKa: 7.7641215
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.9155784
• LogD (pH = 7.4): 0.76955813
• Log P: 0.9204077
• 摩尔折射率: 93.4169 cm^3
• 极化性: 31.530815 Å^3
• 极化表面积: 96.45 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: 2
• Log P: -0.11
• LOG S: -2.71
• 极化表面积: 96.45 Å^2
• 可自由旋转的化学键: 5