N-{[1-(2,5-dimethylphenyl)-3-phenyl-1H-pyrazol-4-yl]methyl}-N-methyloxolan-3-amine

• ChemBase编号: 847731
• 分子式: C23H27N3O
• 平均质量: 361.47998
• 单一同位素质量: 361.2154125
• SMILES: n1(nc(c(c1)CN(C1CCOC1)C)c1ccccc1)c1c(ccc(c1)C)C
• Canonical SMILES: CN(C1COCC1)Cc1cn(nc1c1ccccc1)c1cc(C)ccc1C
• InChI: InChI=1S/C23H27N3O/c1-17-9-10-18(2)22(13-17)26-15-20(14-25(3)21-11-12-27-16-21)23(24-26)19-7-5-4-6-8-19/h4-10,13,15,21H,11-12,14,16H2,1-3H3
• InChIKey: LMUVSZGMTJFOMA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[1-(2,5-dimethylphenyl)-3-phenyl-1H-pyrazol-4-yl]methyl}-N-methyloxolan-3-amine
• IUPAC传统名: N-{[1-(2,5-dimethylphenyl)-3-phenylpyrazol-4-yl]methyl}-N-methyloxolan-3-amine
• 别名: N-{[1-(2,5-dimethylphenyl)-3-phenyl-1H-pyrazol-4-yl]methyl}-N-methyltetrahydro-3-furanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.1423469
• LogD (pH = 7.4): 3.903596
• Log P: 4.961606
• 摩尔折射率: 111.4191 cm^3
• 极化性: 44.52978 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

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.89
• LOG S: -4.53
• 极化表面积: 30.29 Å^2
• 可自由旋转的化学键: 5