N-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]-N,2-dimethyl-2-(thiophen-2-ylformamido)propanamide

• ChemBase编号: 347564
• 分子式: C18H26N4O2S
• 平均质量: 362.48964
• 单一同位素质量: 362.17764709
• SMILES: n1c(cc([nH]1)CN(C(=O)C(NC(=O)c1sccc1)(C)C)C)C(C)(C)C
• Canonical SMILES: CN(C(=O)C(NC(=O)c1cccs1)(C)C)Cc1[nH]nc(c1)C(C)(C)C
• InChI: InChI=1S/C18H26N4O2S/c1-17(2,3)14-10-12(20-21-14)11-22(6)16(24)18(4,5)19-15(23)13-8-7-9-25-13/h7-10H,11H2,1-6H3,(H,19,23)(H,20,21)
• InChIKey: KWDINUJUGMZFQI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]-N,2-dimethyl-2-(thiophen-2-ylformamido)propanamide
• IUPAC传统名: N-[(5-tert-butyl-2H-pyrazol-3-yl)methyl]-N,2-dimethyl-2-(thiophen-2-ylformamido)propanamide
• 别名: N-{2-[[(3-tert-butyl-1H-pyrazol-5-yl)methyl](methyl)amino]-1,1-dimethyl-2-oxoethyl}thiophene-2-carboxamide

理论计算性质

JChem

• Acid pKa: 14.065772
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.9593692
• LogD (pH = 7.4): 2.9599242
• Log P: 2.9599314
• 摩尔折射率: 100.3018 cm^3
• 极化性: 37.802456 Å^3
• 极化表面积: 78.09 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: 3
• 质子供体: 2
• Log P: 2.52
• LOG S: -4.0
• 极化表面积: 78.09 Å^2
• 可自由旋转的化学键: 6