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

• ChemBase编号: 741547
• 分子式: C22H27N3O
• 平均质量: 349.46928
• 单一同位素质量: 349.2154125
• SMILES: c1(c(n[nH]c1)c1cc(c(cc1)C)C)CN(C(c1c(OC)cccc1)C)C
• Canonical SMILES: COc1ccccc1C(N(Cc1c[nH]nc1c1ccc(c(c1)C)C)C)C
• InChI: InChI=1S/C22H27N3O/c1-15-10-11-18(12-16(15)2)22-19(13-23-24-22)14-25(4)17(3)20-8-6-7-9-21(20)26-5/h6-13,17H,14H2,1-5H3,(H,23,24)
• InChIKey: WAODTHSAZFHTQQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• LOG S: -3.48
• 极化表面积: 41.15 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 3
• 质子供体: 1
• Log P: 4.82

JChem

• 摩尔折射率: 108.6293 cm^3
• 极化性: 42.696167 Å^3
• 极化表面积: 41.15 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: false
• Acid pKa: 14.508154
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.6481342
• LogD (pH = 7.4): 4.4221034
• Log P: 5.262122