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

• ChemBase编号: 403519
• 分子式: C22H22ClN5O
• 平均质量: 407.89598
• 单一同位素质量: 407.15128803
• SMILES: n1c(c(cn1c1ccc(cc1)OC)CNCCc1c[nH]nc1)c1c(Cl)cccc1
• Canonical SMILES: COc1ccc(cc1)n1cc(c(n1)c1ccccc1Cl)CNCCc1cn[nH]c1
• InChI: InChI=1S/C22H22ClN5O/c1-29-19-8-6-18(7-9-19)28-15-17(14-24-11-10-16-12-25-26-13-16)22(27-28)20-4-2-3-5-21(20)23/h2-9,12-13,15,24H,10-11,14H2,1H3,(H,25,26)
• InChIKey: PRLADCDBBBTWEE-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-(1H-pyrazol-4-yl)ethyl]amine
• IUPAC传统名: {[3-(2-chlorophenyl)-1-(4-methoxyphenyl)pyrazol-4-yl]methyl}[2-(1H-pyrazol-4-yl)ethyl]amine
• 别名: N-{[3-(2-chlorophenyl)-1-(4-methoxyphenyl)-1H-pyrazol-4-yl]methyl}-2-(1H-pyrazol-4-yl)ethanamine

理论计算性质

JChem

• Acid pKa: 15.520325
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.2361548
• LogD (pH = 7.4): 2.303729
• Log P: 4.4141808
• 摩尔折射率: 116.7549 cm^3
• 极化性: 46.135838 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: 4.05
• LOG S: -5.01
• 极化表面积: 67.76 Å^2
• 可自由旋转的化学键: 7