N-{[4-benzyl-5-(methylsulfanyl)-4H-1,2,4-triazol-3-yl]methyl}-2-methyl-1,3-thiazole-4-carboxamide

• ChemBase编号: 853650
• 分子式: C16H17N5OS2
• 平均质量: 359.46908
• 单一同位素质量: 359.08745219
• SMILES: n1(c(nnc1CNC(=O)c1nc(sc1)C)SC)Cc1ccccc1
• Canonical SMILES: CSc1nnc(n1Cc1ccccc1)CNC(=O)c1csc(n1)C
• InChI: InChI=1S/C16H17N5OS2/c1-11-18-13(10-24-11)15(22)17-8-14-19-20-16(23-2)21(14)9-12-6-4-3-5-7-12/h3-7,10H,8-9H2,1-2H3,(H,17,22)
• InChIKey: DTEKWQYAIKMORX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[4-benzyl-5-(methylsulfanyl)-4H-1,2,4-triazol-3-yl]methyl}-2-methyl-1,3-thiazole-4-carboxamide
• IUPAC传统名: N-{[4-benzyl-5-(methylsulfanyl)-1,2,4-triazol-3-yl]methyl}-2-methyl-1,3-thiazole-4-carboxamide
• 别名: N-{[4-benzyl-5-(methylthio)-4H-1,2,4-triazol-3-yl]methyl}-2-methyl-1,3-thiazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 14.474287
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.1945732
• LogD (pH = 7.4): 2.194604
• Log P: 2.1946042
• 摩尔折射率: 98.1623 cm^3
• 极化性: 36.38368 Å^3
• 极化表面积: 72.7 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: 1.51
• LOG S: -4.36
• 极化表面积: 72.7 Å^2
• 可自由旋转的化学键: 5