2-[3-methyl-5-oxo-4-(2-phenylethyl)-4,5-dihydro-1H-1,2,4-triazol-1-yl]-N-[2-(1,3-thiazol-4-yl)ethyl]acetamide

• ChemBase编号: 427364
• 分子式: C18H21N5O2S
• 平均质量: 371.45664
• 单一同位素质量: 371.14159594
• SMILES: n1(c(=O)n(nc1C)CC(=O)NCCc1ncsc1)CCc1ccccc1
• Canonical SMILES: O=C(Cn1nc(n(c1=O)CCc1ccccc1)C)NCCc1cscn1
• InChI: InChI=1S/C18H21N5O2S/c1-14-21-23(11-17(24)19-9-7-16-12-26-13-20-16)18(25)22(14)10-8-15-5-3-2-4-6-15/h2-6,12-13H,7-11H2,1H3,(H,19,24)
• InChIKey: ZYQCFQHXXRYHQE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[3-methyl-5-oxo-4-(2-phenylethyl)-4,5-dihydro-1H-1,2,4-triazol-1-yl]-N-[2-(1,3-thiazol-4-yl)ethyl]acetamide
• IUPAC传统名: 2-[3-methyl-5-oxo-4-(2-phenylethyl)-1,2,4-triazol-1-yl]-N-[2-(1,3-thiazol-4-yl)ethyl]acetamide
• 别名: 2-[3-methyl-5-oxo-4-(2-phenylethyl)-4,5-dihydro-1H-1,2,4-triazol-1-yl]-N-[2-(1,3-thiazol-4-yl)ethyl]acetamide

理论计算性质

JChem

• Acid pKa: 14.810152
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.4968064
• LogD (pH = 7.4): 1.4970917
• Log P: 1.4970953
• 摩尔折射率: 99.1283 cm^3
• 极化性: 37.86294 Å^3
• 极化表面积: 77.9 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -0.56
• LOG S: -2.74
• 极化表面积: 81.81 Å^2
• 可自由旋转的化学键: 8