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

• ChemBase编号: 362287
• 分子式: C17H19N5O2S
• 平均质量: 357.43006
• 单一同位素质量: 357.12594587
• SMILES: n1c(NC(=O)N2CCN(C(=O)C3CC3)CC2)snc1c1ccccc1
• Canonical SMILES: O=C(N1CCN(CC1)C(=O)C1CC1)Nc1snc(n1)c1ccccc1
• InChI: InChI=1S/C17H19N5O2S/c23-15(13-6-7-13)21-8-10-22(11-9-21)17(24)19-16-18-14(20-25-16)12-4-2-1-3-5-12/h1-5,13H,6-11H2,(H,18,19,20,24)
• InChIKey: FTLSAQFRMVXYMT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.215674
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.610066
• LogD (pH = 7.4): 2.6094346
• Log P: 2.610075
• 摩尔折射率: 107.0177 cm^3
• 极化性: 36.232655 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: 1.57
• LOG S: -3.15
• 极化表面积: 78.43 Å^2
• 可自由旋转的化学键: 3