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

• ChemBase编号: 764535
• 分子式: C21H22FN5O
• 平均质量: 379.4306832
• 单一同位素质量: 379.18083857
• SMILES: c1(c(nn(c1)c1cc(F)ccc1)c1oc(cc1)C)CN(Cc1n[nH]c(c1)C)C
• Canonical SMILES: CN(Cc1cn(nc1c1ccc(o1)C)c1cccc(c1)F)Cc1n[nH]c(c1)C
• InChI: InChI=1S/C21H22FN5O/c1-14-9-18(24-23-14)13-26(3)11-16-12-27(19-6-4-5-17(22)10-19)25-21(16)20-8-7-15(2)28-20/h4-10,12H,11,13H2,1-3H3,(H,23,24)
• InChIKey: FJOSBPBFGJWYNU-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)[(5-methyl-1H-pyrazol-3-yl)methyl]amine
• IUPAC传统名: {[1-(3-fluorophenyl)-3-(5-methylfuran-2-yl)pyrazol-4-yl]methyl}(methyl)[(5-methyl-1H-pyrazol-3-yl)methyl]amine
• 别名: 1-[1-(3-fluorophenyl)-3-(5-methyl-2-furyl)-1H-pyrazol-4-yl]-N-methyl-N-[(5-methyl-1H-pyrazol-3-yl)methyl]methanamine

理论计算性质

Provided by Chembridge

• 极化表面积: 62.88 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 4
• 质子供体: 1
• Log P: 4.03
• LOG S: -4.4

JChem

• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 14.485285
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.2853281
• LogD (pH = 7.4): 3.6141505
• Log P: 3.745737
• 摩尔折射率: 108.4111 cm^3
• 极化性: 41.85769 Å^3
• 极化表面积: 62.88 Å^2