5-oxo-1-phenyl-N-[2-(1H-1,2,3-triazol-5-ylsulfanyl)ethyl]-2,5-dihydro-1H-pyrazole-3-carboxamide

• ChemBase编号: 332569
• 分子式: C14H14N6O2S
• 平均质量: 330.36496
• 单一同位素质量: 330.08989472
• SMILES: c1([nH]n(c(=O)c1)c1ccccc1)C(=O)NCCSc1[nH]nnc1
• Canonical SMILES: O=C(c1[nH]n(c(=O)c1)c1ccccc1)NCCSc1cnn[nH]1
• InChI: InChI=1S/C14H14N6O2S/c21-13-8-11(18-20(13)10-4-2-1-3-5-10)14(22)15-6-7-23-12-9-16-19-17-12/h1-5,8-9,18H,6-7H2,(H,15,22)(H,16,17,19)
• InChIKey: OSHSLUVFUWSIJL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-oxo-1-phenyl-N-[2-(1H-1,2,3-triazol-5-ylsulfanyl)ethyl]-2,5-dihydro-1H-pyrazole-3-carboxamide
• IUPAC传统名: 5-oxo-1-phenyl-N-[2-(3H-1,2,3-triazol-4-ylsulfanyl)ethyl]-2H-pyrazole-3-carboxamide
• 别名: 5-oxo-1-phenyl-N-[2-(1H-1,2,3-triazol-5-ylthio)ethyl]-2,5-dihydro-1H-pyrazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 5.0540986
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -0.21281102
• LogD (pH = 7.4): -1.1122351
• Log P: 0.30201674
• 摩尔折射率: 98.6889 cm^3
• 极化性: 32.591507 Å^3
• 极化表面积: 103.01 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 0.44
• LOG S: -1.99
• 极化表面积: 108.46 Å^2
• 可自由旋转的化学键: 6