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

• ChemBase编号: 406270
• 分子式: C21H24FN3O3
• 平均质量: 385.4319632
• 单一同位素质量: 385.18016986
• SMILES: c1(c(nn(c1)c1cc(F)ccc1)c1oc(cc1)C)CN(CC1OCCOC1)C
• Canonical SMILES: CN(Cc1cn(nc1c1ccc(o1)C)c1cccc(c1)F)CC1COCCO1
• InChI: InChI=1S/C21H24FN3O3/c1-15-6-7-20(28-15)21-16(11-24(2)13-19-14-26-8-9-27-19)12-25(23-21)18-5-3-4-17(22)10-18/h3-7,10,12,19H,8-9,11,13-14H2,1-2H3
• InChIKey: NVFYXKMAVPFAMQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (1,4-dioxan-2-ylmethyl)({[1-(3-fluorophenyl)-3-(5-methylfuran-2-yl)-1H-pyrazol-4-yl]methyl})methylamine
• IUPAC传统名: (1,4-dioxan-2-ylmethyl)({[1-(3-fluorophenyl)-3-(5-methylfuran-2-yl)pyrazol-4-yl]methyl})methylamine
• 别名: (1,4-dioxan-2-ylmethyl){[1-(3-fluorophenyl)-3-(5-methyl-2-furyl)-1H-pyrazol-4-yl]methyl}methylamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.6092648
• LogD (pH = 7.4): 2.3833008
• Log P: 3.2303379
• 摩尔折射率: 105.2718 cm^3
• 极化性: 41.716534 Å^3
• 极化表面积: 52.66 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: 6
• 质子供体: 0
• Log P: 3.82
• LOG S: -2.55
• 极化表面积: 52.66 Å^2
• 可自由旋转的化学键: 6