{[3-(3-methoxyphenyl)-1-phenyl-1H-pyrazol-4-yl]methyl}(methyl)[2-(oxan-4-yl)ethyl]amine

• ChemBase编号: 346886
• 分子式: C25H31N3O2
• 平均质量: 405.53254
• 单一同位素质量: 405.24162725
• SMILES: c1(c(nn(c1)c1ccccc1)c1cc(OC)ccc1)CN(CCC1CCOCC1)C
• Canonical SMILES: COc1cccc(c1)c1nn(cc1CN(CCC1CCOCC1)C)c1ccccc1
• InChI: InChI=1S/C25H31N3O2/c1-27(14-11-20-12-15-30-16-13-20)18-22-19-28(23-8-4-3-5-9-23)26-25(22)21-7-6-10-24(17-21)29-2/h3-10,17,19-20H,11-16,18H2,1-2H3
• InChIKey: FHLQMNYSHFQMKZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[3-(3-methoxyphenyl)-1-phenyl-1H-pyrazol-4-yl]methyl}(methyl)[2-(oxan-4-yl)ethyl]amine
• IUPAC传统名: {[3-(3-methoxyphenyl)-1-phenylpyrazol-4-yl]methyl}(methyl)[2-(oxan-4-yl)ethyl]amine
• 别名: N-{[3-(3-methoxyphenyl)-1-phenyl-1H-pyrazol-4-yl]methyl}-N-methyl-2-(tetrahydro-2H-pyran-4-yl)ethanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.3307613
• LogD (pH = 7.4): 2.743302
• Log P: 4.664267
• 摩尔折射率: 122.1613 cm^3
• 极化性: 49.012844 Å^3
• 极化表面积: 39.52 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 4.6
• LOG S: -4.54
• 极化表面积: 39.52 Å^2
• 可自由旋转的化学键: 7