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

• ChemBase编号: 555175
• 分子式: C14H25N5O2
• 平均质量: 295.3806
• 单一同位素质量: 295.20082507
• SMILES: c1(c([nH]nc1C)C)C(C(=O)NCCCN1CCOCC1)N
• Canonical SMILES: O=C(C(c1c(C)n[nH]c1C)N)NCCCN1CCOCC1
• InChI: InChI=1S/C14H25N5O2/c1-10-12(11(2)18-17-10)13(15)14(20)16-4-3-5-19-6-8-21-9-7-19/h13H,3-9,15H2,1-2H3,(H,16,20)(H,17,18)
• InChIKey: UDNFBIXZVSCHTK-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-[3-(morpholin-4-yl)propyl]acetamide
• IUPAC传统名: 2-amino-2-(3,5-dimethyl-1H-pyrazol-4-yl)-N-[3-(morpholin-4-yl)propyl]acetamide
• 别名: 2-amino-2-(3,5-dimethyl-1H-pyrazol-4-yl)-N-(3-morpholin-4-ylpropyl)acetamide

理论计算性质

JChem

• Acid pKa: 14.783647
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -4.673127
• LogD (pH = 7.4): -1.7387255
• Log P: -1.2990934
• 摩尔折射率: 82.4678 cm^3
• 极化性: 31.473198 Å^3
• 极化表面积: 96.27 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: -1.03
• LOG S: -1.78
• 极化表面积: 96.27 Å^2
• 可自由旋转的化学键: 6