4-(3-methyl-1H-pyrazole-4-carbonyl)-2-(2-phenylethyl)morpholine

• ChemBase编号: 721036
• 分子式: C17H21N3O2
• 平均质量: 299.36754
• 单一同位素质量: 299.16337693
• SMILES: c1(C(=O)N2CC(OCC2)CCc2ccccc2)c(n[nH]c1)C
• Canonical SMILES: O=C(c1c[nH]nc1C)N1CCOC(C1)CCc1ccccc1
• InChI: InChI=1S/C17H21N3O2/c1-13-16(11-18-19-13)17(21)20-9-10-22-15(12-20)8-7-14-5-3-2-4-6-14/h2-6,11,15H,7-10,12H2,1H3,(H,18,19)
• InChIKey: OHCCMWNFBVXWGF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.708762
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.0055606
• LogD (pH = 7.4): 2.0057383
• Log P: 2.005762
• 摩尔折射率: 85.922 cm^3
• 极化性: 32.270588 Å^3
• 极化表面积: 58.22 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.24
• LOG S: -3.91
• 极化表面积: 58.22 Å^2
• 可自由旋转的化学键: 4