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

• ChemBase编号: 361188
• 分子式: C15H22N4O2S
• 平均质量: 322.42578
• 单一同位素质量: 322.14634696
• SMILES: c1(C(C(=O)N(Cc2sccc2)CCOC)N)c([nH]nc1C)C
• Canonical SMILES: COCCN(C(=O)C(c1c(C)n[nH]c1C)N)Cc1cccs1
• InChI: InChI=1S/C15H22N4O2S/c1-10-13(11(2)18-17-10)14(16)15(20)19(6-7-21-3)9-12-5-4-8-22-12/h4-5,8,14H,6-7,9,16H2,1-3H3,(H,17,18)
• InChIKey: PEEXLFQRZCOUNI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.92789
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.1989838
• LogD (pH = 7.4): 0.3656111
• Log P: 0.6548578
• 摩尔折射率: 87.9515 cm^3
• 极化性: 33.406933 Å^3
• 极化表面积: 84.24 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: 4
• 质子供体: 2
• Log P: 1.26
• LOG S: -2.63
• 极化表面积: 84.24 Å^2
• 可自由旋转的化学键: 7