4-{[3-(3-methylphenyl)-1-(4-methylphenyl)-1H-pyrazol-4-yl]methyl}morpholine

• ChemBase编号: 423575
• 分子式: C22H25N3O
• 平均质量: 347.4534
• 单一同位素质量: 347.19976244
• SMILES: c1(c(nn(c1)c1ccc(cc1)C)c1cc(ccc1)C)CN1CCOCC1
• Canonical SMILES: Cc1cccc(c1)c1nn(cc1CN1CCOCC1)c1ccc(cc1)C
• InChI: InChI=1S/C22H25N3O/c1-17-6-8-21(9-7-17)25-16-20(15-24-10-12-26-13-11-24)22(23-25)19-5-3-4-18(2)14-19/h3-9,14,16H,10-13,15H2,1-2H3
• InChIKey: PBHSTJBJLJKGKM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[3-(3-methylphenyl)-1-(4-methylphenyl)-1H-pyrazol-4-yl]methyl}morpholine
• IUPAC传统名: 4-{[3-(3-methylphenyl)-1-(4-methylphenyl)pyrazol-4-yl]methyl}morpholine
• 别名: 4-{[3-(3-methylphenyl)-1-(4-methylphenyl)-1H-pyrazol-4-yl]methyl}morpholine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.4630022
• LogD (pH = 7.4): 4.7310557
• Log P: 4.841879
• 摩尔折射率: 106.8835 cm^3
• 极化性: 42.681595 Å^3
• 极化表面积: 30.29 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: 4
• 质子供体: 0
• Log P: 4.74
• LOG S: -4.1
• 极化表面积: 30.29 Å^2
• 可自由旋转的化学键: 4