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

• ChemBase编号: 577426
• 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)NCc1nc(sc1)C)CCc1ccccc1
• Canonical SMILES: O=C(Cn1nc(n(c1=O)CCc1ccccc1)C)NCc1csc(n1)C
• InChI: InChI=1S/C18H21N5O2S/c1-13-21-23(11-17(24)19-10-16-12-26-14(2)20-16)18(25)22(13)9-8-15-6-4-3-5-7-15/h3-7,12H,8-11H2,1-2H3,(H,19,24)
• InChIKey: YFWIPFVJSSVWON-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.267591
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.3821529
• LogD (pH = 7.4): 1.3831342
• Log P: 1.3831474
• 摩尔折射率: 98.8696 cm^3
• 极化性: 37.78286 Å^3
• 极化表面积: 77.9 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -0.18
• LOG S: -3.06
• 极化表面积: 81.81 Å^2
• 可自由旋转的化学键: 7