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

• ChemBase编号: 603500
• 分子式: C13H17N5O
• 平均质量: 259.30698
• 单一同位素质量: 259.14331019
• SMILES: c1(c([nH]nc1C)C)C(C(=O)NCc1ncccc1)N
• Canonical SMILES: O=C(C(c1c(C)n[nH]c1C)N)NCc1ccccn1
• InChI: InChI=1S/C13H17N5O/c1-8-11(9(2)18-17-8)12(14)13(19)16-7-10-5-3-4-6-15-10/h3-6,12H,7,14H2,1-2H3,(H,16,19)(H,17,18)
• InChIKey: RJSUNRXAJKMJKF-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-(pyridin-2-ylmethyl)acetamide
• IUPAC传统名: 2-amino-2-(3,5-dimethyl-1H-pyrazol-4-yl)-N-(pyridin-2-ylmethyl)acetamide
• 别名: 2-amino-2-(3,5-dimethyl-1H-pyrazol-4-yl)-N-(pyridin-2-ylmethyl)acetamide

理论计算性质

JChem

• Acid pKa: 13.159966
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -2.4494147
• LogD (pH = 7.4): -0.8639421
• Log P: -0.57092464
• 摩尔折射率: 72.4423 cm^3
• 极化性: 27.613825 Å^3
• 极化表面积: 96.69 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: -0.64
• LOG S: -0.56
• 极化表面积: 96.69 Å^2
• 可自由旋转的化学键: 4