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

• ChemBase编号: 600528
• 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)CNCCc1c([nH]nc1C)C)c1c(Cl)cccc1
• Canonical SMILES: COc1ccc(cc1)n1cc(c(n1)c1ccccc1Cl)CNCCc1c(C)n[nH]c1C
• InChI: InChI=1S/C24H26ClN5O/c1-16-21(17(2)28-27-16)12-13-26-14-18-15-30(19-8-10-20(31-3)11-9-19)29-24(18)22-6-4-5-7-23(22)25/h4-11,15,26H,12-14H2,1-3H3,(H,27,28)
• InChIKey: WUXWVKJHMDMTND-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}[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]amine
• IUPAC传统名: {[3-(2-chlorophenyl)-1-(4-methoxyphenyl)pyrazol-4-yl]methyl}[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]amine
• 别名: N-{[3-(2-chlorophenyl)-1-(4-methoxyphenyl)-1H-pyrazol-4-yl]methyl}-2-(3,5-dimethyl-1H-pyrazol-4-yl)ethanamine

理论计算性质

JChem

• Acid pKa: 16.281256
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.564736
• LogD (pH = 7.4): 2.6293614
• Log P: 4.745112
• 摩尔折射率: 126.4961 cm^3
• 极化性: 49.66289 Å^3
• 极化表面积: 67.76 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: 5
• 质子供体: 2
• Log P: 4.49
• LOG S: -5.89
• 极化表面积: 67.76 Å^2
• 可自由旋转的化学键: 7