{[3-(3-methylphenyl)-1-(4-methylphenyl)-1H-pyrazol-4-yl]methyl}(oxolan-2-ylmethyl)amine

• ChemBase编号: 544129
• 分子式: C23H27N3O
• 平均质量: 361.47998
• 单一同位素质量: 361.2154125
• SMILES: n1n(cc(c1c1cc(ccc1)C)CNCC1OCCC1)c1ccc(cc1)C
• Canonical SMILES: Cc1cccc(c1)c1nn(cc1CNCC1CCCO1)c1ccc(cc1)C
• InChI: InChI=1S/C23H27N3O/c1-17-8-10-21(11-9-17)26-16-20(14-24-15-22-7-4-12-27-22)23(25-26)19-6-3-5-18(2)13-19/h3,5-6,8-11,13,16,22,24H,4,7,12,14-15H2,1-2H3
• InChIKey: FLYREOXNZGXEQF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[3-(3-methylphenyl)-1-(4-methylphenyl)-1H-pyrazol-4-yl]methyl}(oxolan-2-ylmethyl)amine
• IUPAC传统名: {[3-(3-methylphenyl)-1-(4-methylphenyl)pyrazol-4-yl]methyl}(oxolan-2-ylmethyl)amine
• 别名: 1-[3-(3-methylphenyl)-1-(4-methylphenyl)-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): 2.0024557
• LogD (pH = 7.4): 3.369993
• Log P: 5.0959206
• 摩尔折射率: 110.769 cm^3
• 极化性: 44.528645 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: -5.75
• 极化表面积: 39.08 Å^2
• 可自由旋转的化学键: 6