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

• ChemBase编号: 559861
• 分子式: C21H28N6
• 平均质量: 364.48722
• 单一同位素质量: 364.23754493
• SMILES: c1(c(nn(c1)C)c1ccc(cc1)C1CCCCC1)CNC(c1ncn[nH]1)C
• Canonical SMILES: Cn1cc(c(n1)c1ccc(cc1)C1CCCCC1)CNC(c1ncn[nH]1)C
• InChI: InChI=1S/C21H28N6/c1-15(21-23-14-24-25-21)22-12-19-13-27(2)26-20(19)18-10-8-17(9-11-18)16-6-4-3-5-7-16/h8-11,13-16,22H,3-7,12H2,1-2H3,(H,23,24,25)
• InChIKey: ZXFSWNIJWLABAR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.257859
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.5778265
• LogD (pH = 7.4): 3.8862913
• Log P: 3.8560226
• 摩尔折射率: 120.4602 cm^3
• 极化性: 42.677105 Å^3
• 极化表面积: 71.42 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: 5
• 质子供体: 2
• Log P: 3.09
• LOG S: -4.8
• 极化表面积: 71.42 Å^2
• 可自由旋转的化学键: 6