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

• ChemBase编号: 481019
• 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)c(n(nc1)CCC)C
• Canonical SMILES: CCCn1ncc(c1C)C(=O)N1CCOC(C1)CCCC(C)C
• InChI: InChI=1S/C18H31N3O2/c1-5-9-21-15(4)17(12-19-21)18(22)20-10-11-23-16(13-20)8-6-7-14(2)3/h12,14,16H,5-11,13H2,1-4H3
• InChIKey: SOBBEIJCIKGKCK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.1192682
• LogD (pH = 7.4): 3.1193116
• Log P: 3.119312
• 摩尔折射率: 104.6244 cm^3
• 极化性: 35.56371 Å^3
• 极化表面积: 47.36 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: 4
• 质子供体: 0
• Log P: 3.76
• LOG S: -4.68
• 极化表面积: 47.36 Å^2
• 可自由旋转的化学键: 4