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

• ChemBase编号: 511754
• 分子式: C18H21N5O2S
• 平均质量: 371.45664
• 单一同位素质量: 371.14159594
• SMILES: n1c(NC(=O)N2CC(=O)N(CC2)C2CCCC2)snc1c1ccccc1
• Canonical SMILES: O=C(N1CCN(C(=O)C1)C1CCCC1)Nc1snc(n1)c1ccccc1
• InChI: InChI=1S/C18H21N5O2S/c24-15-12-22(10-11-23(15)14-8-4-5-9-14)18(25)20-17-19-16(21-26-17)13-6-2-1-3-7-13/h1-3,6-7,14H,4-5,8-12H2,(H,19,20,21,25)
• InChIKey: WORQVFXIGJJHEF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-cyclopentyl-3-oxo-N-(3-phenyl-1,2,4-thiadiazol-5-yl)piperazine-1-carboxamide
• IUPAC传统名: 4-cyclopentyl-3-oxo-N-(3-phenyl-1,2,4-thiadiazol-5-yl)piperazine-1-carboxamide
• 别名: 4-cyclopentyl-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): 3.060627
• LogD (pH = 7.4): 3.059974
• Log P: 3.0606363
• 摩尔折射率: 111.4416 cm^3
• 极化性: 38.06649 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: 3.52
• LOG S: -4.91
• 极化表面积: 78.43 Å^2
• 可自由旋转的化学键: 3