{[1-(3-fluorophenyl)-3-(5-methylfuran-2-yl)-1H-pyrazol-4-yl]methyl}(methyl)[4-(morpholin-4-yl)butyl]amine

• ChemBase编号: 676278
• 分子式: C24H31FN4O2
• 平均质量: 426.5269432
• 单一同位素质量: 426.24310447
• SMILES: c1(c(nn(c1)c1cc(F)ccc1)c1oc(cc1)C)CN(CCCCN1CCOCC1)C
• Canonical SMILES: CN(Cc1cn(nc1c1ccc(o1)C)c1cccc(c1)F)CCCCN1CCOCC1
• InChI: InChI=1S/C24H31FN4O2/c1-19-8-9-23(31-19)24-20(18-29(26-24)22-7-5-6-21(25)16-22)17-27(2)10-3-4-11-28-12-14-30-15-13-28/h5-9,16,18H,3-4,10-15,17H2,1-2H3
• InChIKey: UHBOEFQHIRUCOA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[1-(3-fluorophenyl)-3-(5-methylfuran-2-yl)-1H-pyrazol-4-yl]methyl}(methyl)[4-(morpholin-4-yl)butyl]amine
• IUPAC传统名: {[1-(3-fluorophenyl)-3-(5-methylfuran-2-yl)pyrazol-4-yl]methyl}(methyl)[4-(morpholin-4-yl)butyl]amine
• 别名: N-{[1-(3-fluorophenyl)-3-(5-methyl-2-furyl)-1H-pyrazol-4-yl]methyl}-N-methyl-4-(4-morpholinyl)-1-butanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.5642744
• LogD (pH = 7.4): 1.5674382
• Log P: 3.8135133
• 摩尔折射率: 122.0872 cm^3
• 极化性: 48.07989 Å^3
• 极化表面积: 46.67 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 4.59
• LOG S: -3.82
• 极化表面积: 46.67 Å^2
• 可自由旋转的化学键: 9