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

• ChemBase编号: 847445
• 分子式: C17H21N5O2S
• 平均质量: 359.44594
• 单一同位素质量: 359.14159594
• SMILES: n1c(NC(=O)N2CC(=O)N(CC2)CCCC)snc1c1ccccc1
• Canonical SMILES: CCCCN1CCN(CC1=O)C(=O)Nc1snc(n1)c1ccccc1
• InChI: InChI=1S/C17H21N5O2S/c1-2-3-9-21-10-11-22(12-14(21)23)17(24)19-16-18-15(20-25-16)13-7-5-4-6-8-13/h4-8H,2-3,9-12H2,1H3,(H,18,19,20,24)
• InChIKey: KARUIPZVIVWZMY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.201
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.047597
• LogD (pH = 7.4): 3.046944
• Log P: 3.0476062
• 摩尔折射率: 108.902 cm^3
• 极化性: 36.95074 Å^3
• 极化表面积: 78.43 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.72
• LOG S: -5.0
• 极化表面积: 78.43 Å^2
• 可自由旋转的化学键: 5