{[3-(2-chlorophenyl)-1-(4-methoxyphenyl)-1H-pyrazol-4-yl]methyl}[(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl]amine

• ChemBase编号: 328890
• 分子式: C25H28ClN5O
• 平均质量: 449.97572
• 单一同位素质量: 449.19823822
• SMILES: n1c(c(cn1c1ccc(cc1)OC)CNCc1c(n(nc1C)CC)C)c1c(Cl)cccc1
• Canonical SMILES: COc1ccc(cc1)n1cc(c(n1)c1ccccc1Cl)CNCc1c(C)nn(c1C)CC
• InChI: InChI=1S/C25H28ClN5O/c1-5-30-18(3)23(17(2)28-30)15-27-14-19-16-31(20-10-12-21(32-4)13-11-20)29-25(19)22-8-6-7-9-24(22)26/h6-13,16,27H,5,14-15H2,1-4H3
• InChIKey: GYHTVMNBSYCRAB-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-3,5-dimethyl-1H-pyrazol-4-yl)methyl]amine
• IUPAC传统名: {[3-(2-chlorophenyl)-1-(4-methoxyphenyl)pyrazol-4-yl]methyl}[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]amine
• 别名: 1-[3-(2-chlorophenyl)-1-(4-methoxyphenyl)-1H-pyrazol-4-yl]-N-[(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl]methanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.1337664
• LogD (pH = 7.4): 3.808431
• Log P: 4.936935
• 摩尔折射率: 141.7057 cm^3
• 极化性: 51.501972 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: 4.32
• LOG S: -6.61
• 极化表面积: 56.9 Å^2
• 可自由旋转的化学键: 6