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

• ChemBase编号: 620920
• 分子式: C23H27N3O
• 平均质量: 361.47998
• 单一同位素质量: 361.2154125
• SMILES: n1(nc(c(c1)CNCC1(COC1)C)c1ccccc1)c1c(ccc(c1)C)C
• Canonical SMILES: Cc1ccc(c(c1)n1cc(c(n1)c1ccccc1)CNCC1(C)COC1)C
• InChI: InChI=1S/C23H27N3O/c1-17-9-10-18(2)21(11-17)26-13-20(12-24-14-23(3)15-27-16-23)22(25-26)19-7-5-4-6-8-19/h4-11,13,24H,12,14-16H2,1-3H3
• InChIKey: CBPAFIKTYCBIOK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.7297025
• LogD (pH = 7.4): 2.839487
• Log P: 4.899797
• 摩尔折射率: 110.6959 cm^3
• 极化性: 44.529804 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: -5.74
• 极化表面积: 39.08 Å^2
• 可自由旋转的化学键: 6