{[5-(1,5-dimethyl-1H-pyrrol-2-yl)-1,3,4-oxadiazol-2-yl]methyl}({[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl})methylamine

• ChemBase编号: 676431
• 分子式: C20H21FN6O
• 平均质量: 380.4187432
• 单一同位素质量: 380.17608754
• SMILES: c1(c2n(c(cc2)C)C)nnc(o1)CN(Cc1c([nH]nc1)c1ccc(cc1)F)C
• Canonical SMILES: CN(Cc1cn[nH]c1c1ccc(cc1)F)Cc1nnc(o1)c1ccc(n1C)C
• InChI: InChI=1S/C20H21FN6O/c1-13-4-9-17(27(13)3)20-25-23-18(28-20)12-26(2)11-15-10-22-24-19(15)14-5-7-16(21)8-6-14/h4-10H,11-12H2,1-3H3,(H,22,24)
• InChIKey: KDGDHHCUTNAWMN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[5-(1,5-dimethyl-1H-pyrrol-2-yl)-1,3,4-oxadiazol-2-yl]methyl}({[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl})methylamine
• IUPAC传统名: {[5-(1,5-dimethylpyrrol-2-yl)-1,3,4-oxadiazol-2-yl]methyl}({[3-(4-fluorophenyl)-2H-pyrazol-4-yl]methyl})methylamine
• 别名: 1-[5-(1,5-dimethyl-1H-pyrrol-2-yl)-1,3,4-oxadiazol-2-yl]-N-{[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}-N-methylmethanamine

理论计算性质

JChem

• Acid pKa: 11.594138
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.81540304
• LogD (pH = 7.4): 2.0536954
• Log P: 2.1557271
• 摩尔折射率: 118.1677 cm^3
• 极化性: 40.98269 Å^3
• 极化表面积: 75.77 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: 5
• 质子供体: 1
• Log P: 2.1
• LOG S: -2.75
• 极化表面积: 75.77 Å^2
• 可自由旋转的化学键: 6