1-(2-benzylmorpholin-4-yl)-3-(3,4-dimethyl-1H-pyrazol-5-yl)propan-1-one

• ChemBase编号: 646061
• 分子式: C19H25N3O2
• 平均质量: 327.4207
• 单一同位素质量: 327.19467706
• SMILES: n1[nH]c(c(c1C)C)CCC(=O)N1CC(OCC1)Cc1ccccc1
• Canonical SMILES: O=C(N1CCOC(C1)Cc1ccccc1)CCc1[nH]nc(c1C)C
• InChI: InChI=1S/C19H25N3O2/c1-14-15(2)20-21-18(14)8-9-19(23)22-10-11-24-17(13-22)12-16-6-4-3-5-7-16/h3-7,17H,8-13H2,1-2H3,(H,20,21)
• InChIKey: AKOGOIVZMPKPTM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-benzylmorpholin-4-yl)-3-(3,4-dimethyl-1H-pyrazol-5-yl)propan-1-one
• IUPAC传统名: 1-(2-benzylmorpholin-4-yl)-3-(4,5-dimethyl-2H-pyrazol-3-yl)propan-1-one
• 别名: 2-benzyl-4-[3-(3,4-dimethyl-1H-pyrazol-5-yl)propanoyl]morpholine

理论计算性质

JChem

• Acid pKa: 16.189983
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.2621586
• LogD (pH = 7.4): 2.2634263
• Log P: 2.2634425
• 摩尔折射率: 95.0461 cm^3
• 极化性: 36.1575 Å^3
• 极化表面积: 58.22 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.68
• LOG S: -4.45
• 极化表面积: 58.22 Å^2
• 可自由旋转的化学键: 5