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

• ChemBase编号: 351532
• 分子式: C23H27N3O
• 平均质量: 361.47998
• 单一同位素质量: 361.2154125
• SMILES: n1(nc(c(c1)CNCC1OCCC1)c1ccccc1)c1c(ccc(c1)C)C
• Canonical SMILES: Cc1ccc(c(c1)n1cc(c(n1)c1ccccc1)CNCC1CCCO1)C
• InChI: InChI=1S/C23H27N3O/c1-17-10-11-18(2)22(13-17)26-16-20(14-24-15-21-9-6-12-27-21)23(25-26)19-7-4-3-5-8-19/h3-5,7-8,10-11,13,16,21,24H,6,9,12,14-15H2,1-2H3
• InChIKey: FDPHRUHXSITOPE-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}(oxolan-2-ylmethyl)amine
• IUPAC传统名: {[1-(2,5-dimethylphenyl)-3-phenylpyrazol-4-yl]methyl}(oxolan-2-ylmethyl)amine
• 别名: 1-[1-(2,5-dimethylphenyl)-3-phenyl-1H-pyrazol-4-yl]-N-(tetrahydro-2-furanylmethyl)methanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.002494
• LogD (pH = 7.4): 3.3701193
• Log P: 5.0959206
• 摩尔折射率: 110.769 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: false

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 4.97
• LOG S: -5.47
• 极化表面积: 39.08 Å^2
• 可自由旋转的化学键: 6