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

• ChemBase编号: 407882
• 分子式: C23H27N3O
• 平均质量: 361.47998
• 单一同位素质量: 361.2154125
• SMILES: n1n(cc(c1c1cc(ccc1)C)CNCC1(COC1)C)c1ccc(cc1)C
• Canonical SMILES: Cc1cccc(c1)c1nn(cc1CNCC1(C)COC1)c1ccc(cc1)C
• InChI: InChI=1S/C23H27N3O/c1-17-7-9-21(10-8-17)26-13-20(12-24-14-23(3)15-27-16-23)22(25-26)19-6-4-5-18(2)11-19/h4-11,13,24H,12,14-16H2,1-3H3
• InChIKey: WISAKRJJFBISPA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.7296818
• LogD (pH = 7.4): 2.8393626
• Log P: 4.899797
• 摩尔折射率: 110.6959 cm^3
• 极化性: 44.528645 Å^3
• 极化表面积: 39.08 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 4.01
• LOG S: -6.14
• 极化表面积: 39.08 Å^2
• 可自由旋转的化学键: 6