N-methyl-N-{[3-(3-methylphenyl)-1-(4-methylphenyl)-1H-pyrazol-4-yl]methyl}oxolan-3-amine

• ChemBase编号: 650633
• 分子式: C23H27N3O
• 平均质量: 361.47998
• 单一同位素质量: 361.2154125
• SMILES: c1(c(nn(c1)c1ccc(cc1)C)c1cc(ccc1)C)CN(C1CCOC1)C
• Canonical SMILES: Cc1cccc(c1)c1nn(cc1CN(C1CCOC1)C)c1ccc(cc1)C
• InChI: InChI=1S/C23H27N3O/c1-17-7-9-21(10-8-17)26-15-20(14-25(3)22-11-12-27-16-22)23(24-26)19-6-4-5-18(2)13-19/h4-10,13,15,22H,11-12,14,16H2,1-3H3
• InChIKey: UCDSLLFODSJINU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-{[3-(3-methylphenyl)-1-(4-methylphenyl)-1H-pyrazol-4-yl]methyl}oxolan-3-amine
• IUPAC传统名: N-methyl-N-{[3-(3-methylphenyl)-1-(4-methylphenyl)pyrazol-4-yl]methyl}oxolan-3-amine
• 别名: N-methyl-N-{[3-(3-methylphenyl)-1-(4-methylphenyl)-1H-pyrazol-4-yl]methyl}tetrahydro-3-furanamine

理论计算性质

JChem

• Log P: 4.961606
• 摩尔折射率: 111.4191 cm^3
• 极化性: 44.52862 Å^3
• 极化表面积: 30.29 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.142173
• LogD (pH = 7.4): 3.9033961

Provided by Chembridge

• Log P: 4.89
• LOG S: -4.41
• 极化表面积: 30.29 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 4
• 质子供体: 0