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

• ChemBase编号: 485478
• 分子式: C24H26ClN5O
• 平均质量: 435.94914
• 单一同位素质量: 435.18258816
• SMILES: n1c(c(cn1c1ccc(cc1)OC)CNC(c1c(nn(c1)C)C)C)c1c(Cl)cccc1
• Canonical SMILES: COc1ccc(cc1)n1cc(c(n1)c1ccccc1Cl)CNC(c1cn(nc1C)C)C
• InChI: InChI=1S/C24H26ClN5O/c1-16(22-15-29(3)27-17(22)2)26-13-18-14-30(19-9-11-20(31-4)12-10-19)28-24(18)21-7-5-6-8-23(21)25/h5-12,14-16,26H,13H2,1-4H3
• InChIKey: OPLJMCGEHMFVFO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.9894824
• LogD (pH = 7.4): 3.6616614
• Log P: 4.7971406
• 摩尔折射率: 136.2262 cm^3
• 极化性: 49.737267 Å^3
• 极化表面积: 56.9 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: 6
• 质子供体: 1
• Log P: 3.88
• LOG S: -6.06
• 极化表面积: 56.9 Å^2
• 可自由旋转的化学键: 6