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

• ChemBase编号: 589486
• 分子式: C14H21N5O2S
• 平均质量: 323.41384
• 单一同位素质量: 323.14159594
• SMILES: c1(C(C(=O)N(Cc2nccs2)CCOC)N)c([nH]nc1C)C
• Canonical SMILES: COCCN(C(=O)C(c1c(C)n[nH]c1C)N)Cc1nccs1
• InChI: InChI=1S/C14H21N5O2S/c1-9-12(10(2)18-17-9)13(15)14(20)19(5-6-21-3)8-11-16-4-7-22-11/h4,7,13H,5-6,8,15H2,1-3H3,(H,17,18)
• InChIKey: NVCUVOXBYBKYIU-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-(1,3-thiazol-2-ylmethyl)acetamide
• IUPAC传统名: 2-amino-2-(3,5-dimethyl-1H-pyrazol-4-yl)-N-(2-methoxyethyl)-N-(1,3-thiazol-2-ylmethyl)acetamide
• 别名: 2-amino-2-(3,5-dimethyl-1H-pyrazol-4-yl)-N-(2-methoxyethyl)-N-(1,3-thiazol-2-ylmethyl)acetamide

理论计算性质

JChem

• Acid pKa: 14.92789
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.3800724
• LogD (pH = 7.4): -0.8152992
• Log P: -0.52606434
• 摩尔折射率: 85.597 cm^3
• 极化性: 32.56391 Å^3
• 极化表面积: 97.13 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: 5
• 质子供体: 2
• Log P: 1.45
• LOG S: -2.8
• 极化表面积: 97.13 Å^2
• 可自由旋转的化学键: 7