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

• ChemBase编号: 444721
• 分子式: C14H19N5O
• 平均质量: 273.33356
• 单一同位素质量: 273.15896025
• SMILES: c1(c([nH]nc1C)C)C(C(=O)NCCc1ncccc1)N
• Canonical SMILES: O=C(C(c1c(C)n[nH]c1C)N)NCCc1ccccn1
• InChI: InChI=1S/C14H19N5O/c1-9-12(10(2)19-18-9)13(15)14(20)17-8-6-11-5-3-4-7-16-11/h3-5,7,13H,6,8,15H2,1-2H3,(H,17,20)(H,18,19)
• InChIKey: DDKDUKJVTZZAFL-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-(pyridin-2-yl)ethyl]acetamide
• IUPAC传统名: 2-amino-2-(3,5-dimethyl-1H-pyrazol-4-yl)-N-[2-(pyridin-2-yl)ethyl]acetamide
• 别名: 2-amino-2-(3,5-dimethyl-1H-pyrazol-4-yl)-N-(2-pyridin-2-ylethyl)acetamide

理论计算性质

JChem

• Acid pKa: 14.644757
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -2.2387753
• LogD (pH = 7.4): -0.6274648
• Log P: -0.3339119
• 摩尔折射率: 77.1417 cm^3
• 极化性: 29.454077 Å^3
• 极化表面积: 96.69 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: -0.32
• LOG S: -0.93
• 极化表面积: 96.69 Å^2
• 可自由旋转的化学键: 5