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

• ChemBase编号: 785109
• 分子式: C14H24N4O2
• 平均质量: 280.36596
• 单一同位素质量: 280.18992603
• SMILES: c1(c([nH]nc1C)C)CC(=O)NCCCN1CCOCC1
• Canonical SMILES: O=C(Cc1c(C)n[nH]c1C)NCCCN1CCOCC1
• InChI: InChI=1S/C14H24N4O2/c1-11-13(12(2)17-16-11)10-14(19)15-4-3-5-18-6-8-20-9-7-18/h3-10H2,1-2H3,(H,15,19)(H,16,17)
• InChIKey: BDPVXBWXRFBFSV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3,5-dimethyl-1H-pyrazol-4-yl)-N-[3-(morpholin-4-yl)propyl]acetamide
• IUPAC传统名: 2-(3,5-dimethyl-1H-pyrazol-4-yl)-N-[3-(morpholin-4-yl)propyl]acetamide
• 别名: 2-(3,5-dimethyl-1H-pyrazol-4-yl)-N-(3-morpholin-4-ylpropyl)acetamide

理论计算性质

JChem

• Acid pKa: 15.001453
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.9932956
• LogD (pH = 7.4): -0.6237537
• Log P: -0.47705314
• 摩尔折射率: 79.4721 cm^3
• 极化性: 29.946157 Å^3
• 极化表面积: 70.25 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: 4
• 质子供体: 2
• Log P: -0.46
• LOG S: -2.16
• 极化表面积: 70.25 Å^2
• 可自由旋转的化学键: 6