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

• ChemBase编号: 624980
• 分子式: C16H18N6O2S
• 平均质量: 358.41812
• 单一同位素质量: 358.12119485
• SMILES: n1(c(=O)n(nc1C)c1ccccc1)CC(=O)NCCc1nc(sc1)N
• Canonical SMILES: O=C(Cn1c(C)nn(c1=O)c1ccccc1)NCCc1csc(n1)N
• InChI: InChI=1S/C16H18N6O2S/c1-11-20-22(13-5-3-2-4-6-13)16(24)21(11)9-14(23)18-8-7-12-10-25-15(17)19-12/h2-6,10H,7-9H2,1H3,(H2,17,19)(H,18,23)
• InChIKey: JASJTBZKIAMPLQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• Log P: 0.8
• LOG S: -2.5
• 极化表面积: 107.83 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 4
• 质子供体: 2

JChem

• 摩尔折射率: 93.712 cm^3
• 极化性: 35.32927 Å^3
• 极化表面积: 103.92 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 14.861471
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.93819565
• LogD (pH = 7.4): 0.9964445
• Log P: 0.9972435