{[3-(4-cyclohexylphenyl)-1-methyl-1H-pyrazol-4-yl]methyl}({2-[3-(pyridin-4-yl)-1H-1,2,4-triazol-5-yl]ethyl})amine

• ChemBase编号: 391255
• 分子式: C26H31N7
• 平均质量: 441.57124
• 单一同位素质量: 441.26409403
• SMILES: c1(c(nn(c1)C)c1ccc(cc1)C1CCCCC1)CNCCc1nc(n[nH]1)c1ccncc1
• Canonical SMILES: Cn1cc(c(n1)c1ccc(cc1)C1CCCCC1)CNCCc1[nH]nc(n1)c1ccncc1
• InChI: InChI=1S/C26H31N7/c1-33-18-23(17-28-16-13-24-29-26(31-30-24)22-11-14-27-15-12-22)25(32-33)21-9-7-20(8-10-21)19-5-3-2-4-6-19/h7-12,14-15,18-19,28H,2-6,13,16-17H2,1H3,(H,29,30,31)
• InChIKey: XWPYZOWZSZBWHF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[3-(4-cyclohexylphenyl)-1-methyl-1H-pyrazol-4-yl]methyl}({2-[3-(pyridin-4-yl)-1H-1,2,4-triazol-5-yl]ethyl})amine
• IUPAC传统名: {[3-(4-cyclohexylphenyl)-1-methylpyrazol-4-yl]methyl}({2-[5-(pyridin-4-yl)-2H-1,2,4-triazol-3-yl]ethyl})amine
• 别名: N-{[3-(4-cyclohexylphenyl)-1-methyl-1H-pyrazol-4-yl]methyl}-2-[3-(4-pyridinyl)-1H-1,2,4-triazol-5-yl]ethanamine

理论计算性质

JChem

• Acid pKa: 10.083559
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.5354067
• LogD (pH = 7.4): 2.8710554
• Log P: 4.404536
• 摩尔折射率: 153.9199 cm^3
• 极化性: 52.00192 Å^3
• 极化表面积: 84.31 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: 2
• Log P: 4.22
• LOG S: -6.71
• 极化表面积: 84.31 Å^2
• 可自由旋转的化学键: 8