{[1-(2,5-dimethylphenyl)-3-phenyl-1H-pyrazol-4-yl]methyl}(1,4-dioxan-2-ylmethyl)methylamine

• ChemBase编号: 690746
• 分子式: C24H29N3O2
• 平均质量: 391.50596
• 单一同位素质量: 391.22597718
• SMILES: n1(nc(c(c1)CN(CC1OCCOC1)C)c1ccccc1)c1c(ccc(c1)C)C
• Canonical SMILES: CN(Cc1cn(nc1c1ccccc1)c1cc(C)ccc1C)CC1COCCO1
• InChI: InChI=1S/C24H29N3O2/c1-18-9-10-19(2)23(13-18)27-15-21(24(25-27)20-7-5-4-6-8-20)14-26(3)16-22-17-28-11-12-29-22/h4-10,13,15,22H,11-12,14,16-17H2,1-3H3
• InChIKey: QUZKNPZXGMWOCU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[1-(2,5-dimethylphenyl)-3-phenyl-1H-pyrazol-4-yl]methyl}(1,4-dioxan-2-ylmethyl)methylamine
• IUPAC传统名: {[1-(2,5-dimethylphenyl)-3-phenylpyrazol-4-yl]methyl}(1,4-dioxan-2-ylmethyl)methylamine
• 别名: 1-[1-(2,5-dimethylphenyl)-3-phenyl-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): 2.200155
• LogD (pH = 7.4): 3.9741979
• Log P: 4.8546705
• 摩尔折射率: 117.5972 cm^3
• 极化性: 47.020016 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: -3.63
• 极化表面积: 39.52 Å^2
• 可自由旋转的化学键: 6