4-methyl-3-oxo-N-(3-phenyl-1,2,4-thiadiazol-5-yl)-2-(propan-2-yl)piperazine-1-carboxamide

• ChemBase编号: 666169
• 分子式: C17H21N5O2S
• 平均质量: 359.44594
• 单一同位素质量: 359.14159594
• SMILES: n1c(NC(=O)N2C(C(=O)N(CC2)C)C(C)C)snc1c1ccccc1
• Canonical SMILES: CC(C1C(=O)N(C)CCN1C(=O)Nc1snc(n1)c1ccccc1)C
• InChI: InChI=1S/C17H21N5O2S/c1-11(2)13-15(23)21(3)9-10-22(13)17(24)19-16-18-14(20-25-16)12-7-5-4-6-8-12/h4-8,11,13H,9-10H2,1-3H3,(H,18,19,20,24)
• InChIKey: JAORIDWGQBTIAA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methyl-3-oxo-N-(3-phenyl-1,2,4-thiadiazol-5-yl)-2-(propan-2-yl)piperazine-1-carboxamide
• IUPAC传统名: 2-isopropyl-4-methyl-3-oxo-N-(3-phenyl-1,2,4-thiadiazol-5-yl)piperazine-1-carboxamide
• 别名: 2-isopropyl-4-methyl-3-oxo-N-(3-phenyl-1,2,4-thiadiazol-5-yl)piperazine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 10.193842
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.1829698
• LogD (pH = 7.4): 3.182306
• Log P: 3.1829793
• 摩尔折射率: 108.5179 cm^3
• 极化性: 36.950745 Å^3
• 极化表面积: 78.43 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.41
• LOG S: -4.73
• 极化表面积: 78.43 Å^2
• 可自由旋转的化学键: 3