N-[4-methyl-1-(pentan-3-yl)-1H-pyrazol-5-yl]-2-(morpholin-2-yl)acetamide

• ChemBase编号: 723352
• 分子式: C15H26N4O2
• 平均质量: 294.39254
• 单一同位素质量: 294.20557609
• SMILES: c1(n(ncc1C)C(CC)CC)NC(=O)CC1OCCNC1
• Canonical SMILES: CCC(n1ncc(c1NC(=O)CC1OCCNC1)C)CC
• InChI: InChI=1S/C15H26N4O2/c1-4-12(5-2)19-15(11(3)9-17-19)18-14(20)8-13-10-16-6-7-21-13/h9,12-13,16H,4-8,10H2,1-3H3,(H,18,20)
• InChIKey: JXUIGYYLYRYUMC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[4-methyl-1-(pentan-3-yl)-1H-pyrazol-5-yl]-2-(morpholin-2-yl)acetamide
• IUPAC传统名: N-[4-methyl-2-(pentan-3-yl)pyrazol-3-yl]-2-(morpholin-2-yl)acetamide
• 别名: N-[1-(1-ethylpropyl)-4-methyl-1H-pyrazol-5-yl]-2-morpholin-2-ylacetamide

理论计算性质

JChem

• Acid pKa: 14.055538
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.1200705
• LogD (pH = 7.4): 0.5688213
• Log P: 1.6466863
• 摩尔折射率: 93.9127 cm^3
• 极化性: 31.777191 Å^3
• 极化表面积: 68.18 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: 0.83
• LOG S: -2.06
• 极化表面积: 68.18 Å^2
• 可自由旋转的化学键: 6