2-(4-methylpentyl)-4-[3-(2-methylpropyl)-1H-pyrazole-5-carbonyl]morpholine

• ChemBase编号: 427958
• 分子式: C18H31N3O2
• 平均质量: 321.45764
• 单一同位素质量: 321.24162725
• SMILES: c1(C(=O)N2CC(OCC2)CCCC(C)C)[nH]nc(c1)CC(C)C
• Canonical SMILES: CC(CCCC1OCCN(C1)C(=O)c1[nH]nc(c1)CC(C)C)C
• InChI: InChI=1S/C18H31N3O2/c1-13(2)6-5-7-16-12-21(8-9-23-16)18(22)17-11-15(19-20-17)10-14(3)4/h11,13-14,16H,5-10,12H2,1-4H3,(H,19,20)
• InChIKey: CEFUGMDPMLDRJD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.748734
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.4001005
• LogD (pH = 7.4): 3.398344
• Log P: 3.4002392
• 摩尔折射率: 93.2316 cm^3
• 极化性: 35.643253 Å^3
• 极化表面积: 58.22 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: 3
• 质子供体: 1
• Log P: 2.63
• LOG S: -3.79
• 极化表面积: 58.22 Å^2
• 可自由旋转的化学键: 7