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

• ChemBase编号: 685534
• 分子式: C23H24ClN5O
• 平均质量: 421.92256
• 单一同位素质量: 421.16693809
• SMILES: n1c(c(cn1c1ccc(cc1)OC)CNCc1n(ccn1)CC)c1c(Cl)cccc1
• Canonical SMILES: COc1ccc(cc1)n1cc(c(n1)c1ccccc1Cl)CNCc1nccn1CC
• InChI: InChI=1S/C23H24ClN5O/c1-3-28-13-12-26-22(28)15-25-14-17-16-29(18-8-10-19(30-2)11-9-18)27-23(17)20-6-4-5-7-21(20)24/h4-13,16,25H,3,14-15H2,1-2H3
• InChIKey: SVJAUXJLWUPUGT-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-ethyl-1H-imidazol-2-yl)methyl]amine
• IUPAC传统名: {[3-(2-chlorophenyl)-1-(4-methoxyphenyl)pyrazol-4-yl]methyl}[(1-ethylimidazol-2-yl)methyl]amine
• 别名: 1-[3-(2-chlorophenyl)-1-(4-methoxyphenyl)-1H-pyrazol-4-yl]-N-[(1-ethyl-1H-imidazol-2-yl)methyl]methanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.6655362
• LogD (pH = 7.4): 4.1075344
• Log P: 4.356516
• 摩尔折射率: 120.2396 cm^3
• 极化性: 47.982212 Å^3
• 极化表面积: 56.9 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 3.62
• LOG S: -4.81
• 极化表面积: 56.9 Å^2
• 可自由旋转的化学键: 6