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

• ChemBase编号: 743313
• 分子式: C24H29N3O
• 平均质量: 375.50656
• 单一同位素质量: 375.23106256
• SMILES: n1(nc(c(c1)CNCC1CCOCC1)c1ccccc1)c1c(ccc(c1)C)C
• Canonical SMILES: Cc1ccc(c(c1)n1cc(c(n1)c1ccccc1)CNCC1CCOCC1)C
• InChI: InChI=1S/C24H29N3O/c1-18-8-9-19(2)23(14-18)27-17-22(16-25-15-20-10-12-28-13-11-20)24(26-27)21-6-4-3-5-7-21/h3-9,14,17,20,25H,10-13,15-16H2,1-2H3
• InChIKey: BZKIPKFYERXZOB-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}(oxan-4-ylmethyl)amine
• IUPAC传统名: {[1-(2,5-dimethylphenyl)-3-phenylpyrazol-4-yl]methyl}(oxan-4-ylmethyl)amine
• 别名: 1-[1-(2,5-dimethylphenyl)-3-phenyl-1H-pyrazol-4-yl]-N-(tetrahydro-2H-pyran-4-ylmethyl)methanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.8838305
• LogD (pH = 7.4): 2.637507
• Log P: 5.099118
• 摩尔折射率: 115.8078 cm^3
• 极化性: 46.37683 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: false

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 4.61
• LOG S: -5.64
• 极化表面积: 39.08 Å^2
• 可自由旋转的化学键: 6