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

• ChemBase编号: 855423
• 分子式: C22H24FN3O3
• 平均质量: 397.4426632
• 单一同位素质量: 397.18016986
• SMILES: n1n(cc(c1c1cc(F)ccc1)CNCC1OCCOC1)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)n1cc(c(n1)c1cccc(c1)F)CNCC1COCCO1
• InChI: InChI=1S/C22H24FN3O3/c1-27-20-7-5-19(6-8-20)26-14-17(12-24-13-21-15-28-9-10-29-21)22(25-26)16-3-2-4-18(23)11-16/h2-8,11,14,21,24H,9-10,12-13,15H2,1H3
• InChIKey: ITFWVGGESGHTHQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.4001958
• LogD (pH = 7.4): 1.8844026
• Log P: 3.4298105
• 摩尔折射率: 108.8997 cm^3
• 极化性: 43.745277 Å^3
• 极化表面积: 57.54 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: 6
• 质子供体: 1
• Log P: 3.46
• LOG S: -4.07
• 极化表面积: 57.54 Å^2
• 可自由旋转的化学键: 6