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

• ChemBase编号: 534638
• 分子式: C21H25N3O
• 平均质量: 335.4427
• 单一同位素质量: 335.19976244
• SMILES: c1(c(c[nH]n1)CNCCc1ccc(cc1)OC)c1cc(c(cc1)C)C
• Canonical SMILES: COc1ccc(cc1)CCNCc1c[nH]nc1c1ccc(c(c1)C)C
• InChI: InChI=1S/C21H25N3O/c1-15-4-7-18(12-16(15)2)21-19(14-23-24-21)13-22-11-10-17-5-8-20(25-3)9-6-17/h4-9,12,14,22H,10-11,13H2,1-3H3,(H,23,24)
• InChIKey: ZKIFCZISMZAUPK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.510473
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.5513953
• LogD (pH = 7.4): 2.4676943
• Log P: 4.75116
• 摩尔折射率: 103.6708 cm^3
• 极化性: 40.771187 Å^3
• 极化表面积: 49.94 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 4.37
• LOG S: -3.85
• 极化表面积: 49.94 Å^2
• 可自由旋转的化学键: 6