{[3-(4-chlorophenyl)-1H-pyrazol-4-yl]methyl}[1-(5-methyl-1-phenyl-1H-pyrazol-4-yl)ethyl]amine

• ChemBase编号: 494384
• 分子式: C22H22ClN5
• 平均质量: 391.89658
• 单一同位素质量: 391.15637341
• SMILES: n1(c(c(cn1)C(NCc1c(n[nH]c1)c1ccc(cc1)Cl)C)C)c1ccccc1
• Canonical SMILES: Clc1ccc(cc1)c1n[nH]cc1CNC(c1cnn(c1C)c1ccccc1)C
• InChI: InChI=1S/C22H22ClN5/c1-15(21-14-26-28(16(21)2)20-6-4-3-5-7-20)24-12-18-13-25-27-22(18)17-8-10-19(23)11-9-17/h3-11,13-15,24H,12H2,1-2H3,(H,25,27)
• InChIKey: YKRIJVAVYRDRNX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[3-(4-chlorophenyl)-1H-pyrazol-4-yl]methyl}[1-(5-methyl-1-phenyl-1H-pyrazol-4-yl)ethyl]amine
• IUPAC传统名: {[3-(4-chlorophenyl)-1H-pyrazol-4-yl]methyl}[1-(5-methyl-1-phenylpyrazol-4-yl)ethyl]amine
• 别名: N-{[3-(4-chlorophenyl)-1H-pyrazol-4-yl]methyl}-1-(5-methyl-1-phenyl-1H-pyrazol-4-yl)ethanamine

理论计算性质

JChem

• Acid pKa: 14.475432
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.071806
• LogD (pH = 7.4): 3.7343016
• Log P: 4.899327
• 摩尔折射率: 115.1052 cm^3
• 极化性: 45.470787 Å^3
• 极化表面积: 58.53 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 3.9
• LOG S: -5.62
• 极化表面积: 58.53 Å^2
• 可自由旋转的化学键: 6