N-(3-ethyl-1,4-dimethyl-1H-pyrazol-5-yl)-4-(thiophene-2-carbonyl)piperazine-1-carboxamide

• ChemBase编号: 645340
• 分子式: C17H23N5O2S
• 平均质量: 361.46182
• 单一同位素质量: 361.157246
• SMILES: c1(NC(=O)N2CCN(C(=O)c3sccc3)CC2)c(c(nn1C)CC)C
• Canonical SMILES: CCc1nn(c(c1C)NC(=O)N1CCN(CC1)C(=O)c1cccs1)C
• InChI: InChI=1S/C17H23N5O2S/c1-4-13-12(2)15(20(3)19-13)18-17(24)22-9-7-21(8-10-22)16(23)14-6-5-11-25-14/h5-6,11H,4,7-10H2,1-3H3,(H,18,24)
• InChIKey: OXUPEVSLUBBUGX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3-ethyl-1,4-dimethyl-1H-pyrazol-5-yl)-4-(thiophene-2-carbonyl)piperazine-1-carboxamide
• IUPAC传统名: N-(5-ethyl-2,4-dimethylpyrazol-3-yl)-4-(thiophene-2-carbonyl)piperazine-1-carboxamide
• 别名: N-(3-ethyl-1,4-dimethyl-1H-pyrazol-5-yl)-4-(2-thienylcarbonyl)piperazine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 13.815178
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.0279126
• LogD (pH = 7.4): 2.0283058
• Log P: 2.028311
• 摩尔折射率: 109.6891 cm^3
• 极化性: 36.247894 Å^3
• 极化表面积: 70.47 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: 3
• 质子供体: 1
• Log P: 1.3
• LOG S: -2.95
• 极化表面积: 70.47 Å^2
• 可自由旋转的化学键: 3