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

• ChemBase编号: 665038
• 分子式: C23H31N5O
• 平均质量: 393.52514
• 单一同位素质量: 393.25286064
• SMILES: n1(c(c(cn1)C(NCc1c(n[nH]c1)C1CCCCC1)C)C)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)n1ncc(c1C)C(NCc1c[nH]nc1C1CCCCC1)C
• InChI: InChI=1S/C23H31N5O/c1-16(24-13-19-14-25-27-23(19)18-7-5-4-6-8-18)22-15-26-28(17(22)2)20-9-11-21(29-3)12-10-20/h9-12,14-16,18,24H,4-8,13H2,1-3H3,(H,25,27)
• InChIKey: YMHJKOGOODECIH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.785518
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.791445
• LogD (pH = 7.4): 3.5235536
• Log P: 4.3494077
• 摩尔折射率: 117.7931 cm^3
• 极化性: 45.381367 Å^3
• 极化表面积: 67.76 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 3.93
• LOG S: -5.31
• 极化表面积: 67.76 Å^2
• 可自由旋转的化学键: 6