N-(3-methyl-1,2,4-thiadiazol-5-yl)-3-oxo-4-phenylpiperazine-1-carboxamide

• ChemBase编号: 853057
• 分子式: C14H15N5O2S
• 平均质量: 317.3662
• 单一同位素质量: 317.09464575
• SMILES: n1c(NC(=O)N2CC(=O)N(CC2)c2ccccc2)snc1C
• Canonical SMILES: O=C(N1CCN(C(=O)C1)c1ccccc1)Nc1snc(n1)C
• InChI: InChI=1S/C14H15N5O2S/c1-10-15-13(22-17-10)16-14(21)18-7-8-19(12(20)9-18)11-5-3-2-4-6-11/h2-6H,7-9H2,1H3,(H,15,16,17,21)
• InChIKey: DSXCBSNTSLIXOV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.2159815
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.5925963
• LogD (pH = 7.4): 1.5919703
• Log P: 1.5926102
• 摩尔折射率: 84.0193 cm^3
• 极化性: 30.715174 Å^3
• 极化表面积: 78.43 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.35
• LOG S: -3.52
• 极化表面积: 78.43 Å^2
• 可自由旋转的化学键: 2