{[3-(4-cyclohexylphenyl)-1-methyl-1H-pyrazol-4-yl]methyl}(1,4-dioxan-2-ylmethyl)methylamine

• ChemBase编号: 865578
• 分子式: C23H33N3O2
• 平均质量: 383.52702
• 单一同位素质量: 383.25727731
• SMILES: c1(c(nn(c1)C)c1ccc(cc1)C1CCCCC1)CN(CC1OCCOC1)C
• Canonical SMILES: CN(Cc1cn(nc1c1ccc(cc1)C1CCCCC1)C)CC1COCCO1
• InChI: InChI=1S/C23H33N3O2/c1-25(16-22-17-27-12-13-28-22)14-21-15-26(2)24-23(21)20-10-8-19(9-11-20)18-6-4-3-5-7-18/h8-11,15,18,22H,3-7,12-14,16-17H2,1-2H3
• InChIKey: KIDCIRJOAMEBIX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[3-(4-cyclohexylphenyl)-1-methyl-1H-pyrazol-4-yl]methyl}(1,4-dioxan-2-ylmethyl)methylamine
• IUPAC传统名: {[3-(4-cyclohexylphenyl)-1-methylpyrazol-4-yl]methyl}(1,4-dioxan-2-ylmethyl)methylamine
• 别名: 1-[3-(4-cyclohexylphenyl)-1-methyl-1H-pyrazol-4-yl]-N-(1,4-dioxan-2-ylmethyl)-N-methylmethanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.5947511
• LogD (pH = 7.4): 3.3679073
• Log P: 4.2848587
• 摩尔折射率: 124.2481 cm^3
• 极化性: 45.179604 Å^3
• 极化表面积: 39.52 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: 0
• Log P: 4.27
• LOG S: -3.05
• 极化表面积: 39.52 Å^2
• 可自由旋转的化学键: 6