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

• ChemBase编号: 571953
• 分子式: C21H24ClN3O
• 平均质量: 369.88776
• 单一同位素质量: 369.16079008
• SMILES: c1(c(nn(c1)C)c1cc(Cl)ccc1)CN(C(c1cc(OC)ccc1)C)C
• Canonical SMILES: COc1cccc(c1)C(N(Cc1cn(nc1c1cccc(c1)Cl)C)C)C
• InChI: InChI=1S/C21H24ClN3O/c1-15(16-7-6-10-20(12-16)26-4)24(2)13-18-14-25(3)23-21(18)17-8-5-9-19(22)11-17/h5-12,14-15H,13H2,1-4H3
• InChIKey: HFDACSASWWRGKT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.9642065
• LogD (pH = 7.4): 3.6801608
• Log P: 4.963
• 摩尔折射率: 118.5677 cm^3
• 极化性: 42.73313 Å^3
• 极化表面积: 30.29 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.64
• LOG S: -4.6
• 极化表面积: 30.29 Å^2
• 可自由旋转的化学键: 5