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

• ChemBase编号: 829050
• 分子式: C16H23N5O
• 平均质量: 301.38672
• 单一同位素质量: 301.19026038
• SMILES: c1(c([nH]nc1C)C)C(C(=O)NCCCCc1ncccc1)N
• Canonical SMILES: O=C(C(c1c(C)n[nH]c1C)N)NCCCCc1ccccn1
• InChI: InChI=1S/C16H23N5O/c1-11-14(12(2)21-20-11)15(17)16(22)19-10-6-4-8-13-7-3-5-9-18-13/h3,5,7,9,15H,4,6,8,10,17H2,1-2H3,(H,19,22)(H,20,21)
• InChIKey: FMEGJPOOUCWWIQ-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-[4-(pyridin-2-yl)butyl]acetamide
• IUPAC传统名: 2-amino-2-(3,5-dimethyl-1H-pyrazol-4-yl)-N-[4-(pyridin-2-yl)butyl]acetamide
• 别名: 2-amino-2-(3,5-dimethyl-1H-pyrazol-4-yl)-N-(4-pyridin-2-ylbutyl)acetamide

理论计算性质

JChem

• Acid pKa: 14.725617
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -1.7941668
• LogD (pH = 7.4): 0.09983031
• Log P: 0.39931798
• 摩尔折射率: 86.4977 cm^3
• 极化性: 33.05929 Å^3
• 极化表面积: 96.69 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: 3
• Log P: 0.33
• LOG S: -1.69
• 极化表面积: 96.69 Å^2
• 可自由旋转的化学键: 7