4-(3-ethyl-4-methyl-1H-pyrazole-5-carbonyl)-2-(4-methylpentyl)morpholine

• ChemBase编号: 734719
• 分子式: C17H29N3O2
• 平均质量: 307.43106
• 单一同位素质量: 307.22597718
• SMILES: c1(C(=O)N2CC(OCC2)CCCC(C)C)[nH]nc(c1C)CC
• Canonical SMILES: CCc1n[nH]c(c1C)C(=O)N1CCOC(C1)CCCC(C)C
• InChI: InChI=1S/C17H29N3O2/c1-5-15-13(4)16(19-18-15)17(21)20-9-10-22-14(11-20)8-6-7-12(2)3/h12,14H,5-11H2,1-4H3,(H,18,19)
• InChIKey: RKJMAOCDNGSZPO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(3-ethyl-4-methyl-1H-pyrazole-5-carbonyl)-2-(4-methylpentyl)morpholine
• IUPAC传统名: 4-(5-ethyl-4-methyl-2H-pyrazole-3-carbonyl)-2-(4-methylpentyl)morpholine
• 别名: 4-[(3-ethyl-4-methyl-1H-pyrazol-5-yl)carbonyl]-2-(4-methylpentyl)morpholine

理论计算性质

JChem

• Acid pKa: 11.693225
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.1819599
• LogD (pH = 7.4): 3.1820498
• Log P: 3.1820729
• 摩尔折射率: 89.1232 cm^3
• 极化性: 33.72812 Å^3
• 极化表面积: 58.22 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: 3
• 质子供体: 1
• Log P: 2.21
• LOG S: -3.33
• 极化表面积: 58.22 Å^2
• 可自由旋转的化学键: 6