2-amino-N-butyl-2-(3,5-dimethyl-1H-pyrazol-4-yl)-N-(thiophen-3-ylmethyl)acetamide

• ChemBase编号: 459053
• 分子式: C16H24N4OS
• 平均质量: 320.45296
• 单一同位素质量: 320.16708241
• SMILES: c1(C(C(=O)N(Cc2cscc2)CCCC)N)c([nH]nc1C)C
• Canonical SMILES: CCCCN(C(=O)C(c1c(C)n[nH]c1C)N)Cc1ccsc1
• InChI: InChI=1S/C16H24N4OS/c1-4-5-7-20(9-13-6-8-22-10-13)16(21)15(17)14-11(2)18-19-12(14)3/h6,8,10,15H,4-5,7,9,17H2,1-3H3,(H,18,19)
• InChIKey: JGFLIEXCIFDMCB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-N-butyl-2-(3,5-dimethyl-1H-pyrazol-4-yl)-N-(thiophen-3-ylmethyl)acetamide
• IUPAC传统名: 2-amino-N-butyl-2-(3,5-dimethyl-1H-pyrazol-4-yl)-N-(thiophen-3-ylmethyl)acetamide
• 别名: 2-amino-N-butyl-2-(3,5-dimethyl-1H-pyrazol-4-yl)-N-(3-thienylmethyl)acetamide

理论计算性质

JChem

• Acid pKa: 14.927891
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.039397568
• LogD (pH = 7.4): 1.6040179
• Log P: 1.8932929
• 摩尔折射率: 90.9975 cm^3
• 极化性: 34.527687 Å^3
• 极化表面积: 75.01 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.54
• LOG S: -3.71
• 极化表面积: 75.01 Å^2
• 可自由旋转的化学键: 7