3-(5-methyl-1H-pyrazol-1-yl)-1-[2-(2-phenylethyl)morpholin-4-yl]propan-1-one

• ChemBase编号: 686193
• 分子式: C19H25N3O2
• 平均质量: 327.4207
• 单一同位素质量: 327.19467706
• SMILES: n1(nccc1C)CCC(=O)N1CC(OCC1)CCc1ccccc1
• Canonical SMILES: O=C(N1CCOC(C1)CCc1ccccc1)CCn1nccc1C
• InChI: InChI=1S/C19H25N3O2/c1-16-9-11-20-22(16)12-10-19(23)21-13-14-24-18(15-21)8-7-17-5-3-2-4-6-17/h2-6,9,11,18H,7-8,10,12-15H2,1H3
• InChIKey: BBZZYLHEJPXTNE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(5-methyl-1H-pyrazol-1-yl)-1-[2-(2-phenylethyl)morpholin-4-yl]propan-1-one
• IUPAC传统名: 3-(5-methylpyrazol-1-yl)-1-[2-(2-phenylethyl)morpholin-4-yl]propan-1-one
• 别名: 4-[3-(5-methyl-1H-pyrazol-1-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): 2.2546577
• LogD (pH = 7.4): 2.2550375
• Log P: 2.2550423
• 摩尔折射率: 105.224 cm^3
• 极化性: 36.161697 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: 2.7
• LOG S: -3.93
• 极化表面积: 47.36 Å^2
• 可自由旋转的化学键: 6