3-(1-methyl-1H-pyrazol-4-yl)-1-[2-(2-phenylethyl)morpholin-4-yl]propan-1-one

• ChemBase编号: 313482
• 分子式: C19H25N3O2
• 平均质量: 327.4207
• 单一同位素质量: 327.19467706
• SMILES: N1(C(=O)CCc2cn(nc2)C)CC(OCC1)CCc1ccccc1
• Canonical SMILES: Cn1ncc(c1)CCC(=O)N1CCOC(C1)CCc1ccccc1
• InChI: InChI=1S/C19H25N3O2/c1-21-14-17(13-20-21)8-10-19(23)22-11-12-24-18(15-22)9-7-16-5-3-2-4-6-16/h2-6,13-14,18H,7-12,15H2,1H3
• InChIKey: DIQOCJXQBLZNJI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(1-methyl-1H-pyrazol-4-yl)-1-[2-(2-phenylethyl)morpholin-4-yl]propan-1-one
• IUPAC传统名: 3-(1-methylpyrazol-4-yl)-1-[2-(2-phenylethyl)morpholin-4-yl]propan-1-one
• 别名: 4-[3-(1-methyl-1H-pyrazol-4-yl)propanoyl]-2-(2-phenylethyl)morpholine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.4226985
• LogD (pH = 7.4): 2.4228005
• Log P: 2.422802
• 摩尔折射率: 105.1989 cm^3
• 极化性: 36.158573 Å^3
• 极化表面积: 47.36 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: 0
• Log P: 1.64
• LOG S: -3.85
• 极化表面积: 47.36 Å^2
• 可自由旋转的化学键: 6