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

• ChemBase编号: 739076
• 分子式: C22H24FN3O2
• 平均质量: 381.4432632
• 单一同位素质量: 381.18525524
• SMILES: n1n(cc(c1c1cc(F)ccc1)CNCC1OCCOC1)c1cc(ccc1)C
• Canonical SMILES: Fc1cccc(c1)c1nn(cc1CNCC1COCCO1)c1cccc(c1)C
• InChI: InChI=1S/C22H24FN3O2/c1-16-4-2-7-20(10-16)26-14-18(12-24-13-21-15-27-8-9-28-21)22(25-26)17-5-3-6-19(23)11-17/h2-7,10-11,14,21,24H,8-9,12-13,15H2,1H3
• InChIKey: YROAKTBVIPIJJV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.0712898
• LogD (pH = 7.4): 2.5554986
• Log P: 4.1009035
• 摩尔折射率: 107.4777 cm^3
• 极化性: 43.003098 Å^3
• 极化表面积: 48.31 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 6
• 质子受体: 5
• 质子供体: 1
• Log P: 3.74
• LOG S: -4.6
• 极化表面积: 48.31 Å^2