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

• ChemBase编号: 467415
• 分子式: C24H29N3O2
• 平均质量: 391.50596
• 单一同位素质量: 391.22597718
• SMILES: c1(c(nn(c1)c1ccc(cc1)C)c1cc(ccc1)C)CN(CC1OCCOC1)C
• Canonical SMILES: CN(Cc1cn(nc1c1cccc(c1)C)c1ccc(cc1)C)CC1COCCO1
• InChI: InChI=1S/C24H29N3O2/c1-18-7-9-22(10-8-18)27-15-21(14-26(3)16-23-17-28-11-12-29-23)24(25-27)20-6-4-5-19(2)13-20/h4-10,13,15,23H,11-12,14,16-17H2,1-3H3
• InChIKey: FWZMZIZPEPYYPZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (1,4-dioxan-2-ylmethyl)(methyl){[3-(3-methylphenyl)-1-(4-methylphenyl)-1H-pyrazol-4-yl]methyl}amine
• IUPAC传统名: (1,4-dioxan-2-ylmethyl)(methyl){[3-(3-methylphenyl)-1-(4-methylphenyl)pyrazol-4-yl]methyl}amine
• 别名: (1,4-dioxan-2-ylmethyl)methyl{[3-(3-methylphenyl)-1-(4-methylphenyl)-1H-pyrazol-4-yl]methyl}amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.1999803
• LogD (pH = 7.4): 3.974021
• Log P: 4.8546705
• 摩尔折射率: 117.5972 cm^3
• 极化性: 47.01887 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: 4.59
• LOG S: -3.91
• 极化表面积: 39.52 Å^2
• 可自由旋转的化学键: 6