1-({5-[1-(3,4-dimethylphenyl)-3-methyl-1H-1,2,4-triazol-5-yl]furan-2-yl}methyl)-4-methylpiperazine

• ChemBase编号: 644318
• 分子式: C21H27N5O
• 平均质量: 365.47198
• 单一同位素质量: 365.22156051
• SMILES: c1(n(nc(n1)C)c1cc(c(cc1)C)C)c1oc(cc1)CN1CCN(CC1)C
• Canonical SMILES: CN1CCN(CC1)Cc1ccc(o1)c1nc(nn1c1ccc(c(c1)C)C)C
• InChI: InChI=1S/C21H27N5O/c1-15-5-6-18(13-16(15)2)26-21(22-17(3)23-26)20-8-7-19(27-20)14-25-11-9-24(4)10-12-25/h5-8,13H,9-12,14H2,1-4H3
• InChIKey: PDUMSNMSXQIICU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-({5-[1-(3,4-dimethylphenyl)-3-methyl-1H-1,2,4-triazol-5-yl]furan-2-yl}methyl)-4-methylpiperazine
• IUPAC传统名: 1-({5-[2-(3,4-dimethylphenyl)-5-methyl-1,2,4-triazol-3-yl]furan-2-yl}methyl)-4-methylpiperazine
• 别名: 1-({5-[1-(3,4-dimethylphenyl)-3-methyl-1H-1,2,4-triazol-5-yl]-2-furyl}methyl)-4-methylpiperazine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.1296855
• LogD (pH = 7.4): 2.900786
• Log P: 3.578235
• 摩尔折射率: 120.2634 cm^3
• 极化性: 42.350067 Å^3
• 极化表面积: 50.33 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.44
• LOG S: -2.94
• 极化表面积: 50.33 Å^2
• 可自由旋转的化学键: 4