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

• ChemBase编号: 580560
• 分子式: C23H27N3O2
• 平均质量: 377.47938
• 单一同位素质量: 377.21032712
• SMILES: n1(nc(c(c1)CNCC1OCCOC1)c1ccccc1)c1c(ccc(c1)C)C
• Canonical SMILES: Cc1ccc(c(c1)n1cc(c(n1)c1ccccc1)CNCC1COCCO1)C
• InChI: InChI=1S/C23H27N3O2/c1-17-8-9-18(2)22(12-17)26-15-20(13-24-14-21-16-27-10-11-28-21)23(25-26)19-6-4-3-5-7-19/h3-9,12,15,21,24H,10-11,13-14,16H2,1-2H3
• InChIKey: UTZZOBQVQRSYFO-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}(1,4-dioxan-2-ylmethyl)amine
• IUPAC传统名: {[1-(2,5-dimethylphenyl)-3-phenylpyrazol-4-yl]methyl}(1,4-dioxan-2-ylmethyl)amine
• 别名: 1-[1-(2,5-dimethylphenyl)-3-phenyl-1H-pyrazol-4-yl]-N-(1,4-dioxan-2-ylmethyl)methanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.4419396
• LogD (pH = 7.4): 2.926051
• Log P: 4.471623
• 摩尔折射率: 112.3025 cm^3
• 极化性: 45.17344 Å^3
• 极化表面积: 48.31 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: 5
• 质子供体: 1
• Log P: 4.05
• LOG S: -4.68
• 极化表面积: 48.31 Å^2
• 可自由旋转的化学键: 6