4-{4-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]benzoyl}-2-phenylmorpholine

• ChemBase编号: 419488
• 分子式: C23H25N3O2
• 平均质量: 375.4635
• 单一同位素质量: 375.19467706
• SMILES: n1(nc(cc1C)C)Cc1ccc(C(=O)N2CC(OCC2)c2ccccc2)cc1
• Canonical SMILES: Cc1nn(c(c1)C)Cc1ccc(cc1)C(=O)N1CCOC(C1)c1ccccc1
• InChI: InChI=1S/C23H25N3O2/c1-17-14-18(2)26(24-17)15-19-8-10-21(11-9-19)23(27)25-12-13-28-22(16-25)20-6-4-3-5-7-20/h3-11,14,22H,12-13,15-16H2,1-2H3
• InChIKey: MGKJLBDKWBWJCN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{4-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]benzoyl}-2-phenylmorpholine
• IUPAC传统名: 4-{4-[(3,5-dimethylpyrazol-1-yl)methyl]benzoyl}-2-phenylmorpholine
• 别名: 4-{4-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]benzoyl}-2-phenylmorpholine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.3174746
• LogD (pH = 7.4): 3.3202076
• Log P: 3.3202426
• 摩尔折射率: 121.5443 cm^3
• 极化性: 41.76328 Å^3
• 极化表面积: 47.36 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: 0
• Log P: 2.43
• LOG S: -4.01
• 极化表面积: 47.36 Å^2
• 可自由旋转的化学键: 4