1,4-dimethyl-2-{[1-(3-methylphenyl)-3-(2-phenylethyl)-1H-1,2,4-triazol-5-yl]methyl}piperazine

• ChemBase编号: 826687
• 分子式: C24H31N5
• 平均质量: 389.53644
• 单一同位素质量: 389.25794602
• SMILES: c1(n(nc(n1)CCc1ccccc1)c1cc(ccc1)C)CC1N(CCN(C1)C)C
• Canonical SMILES: CN1CCN(C(C1)Cc1nc(nn1c1cccc(c1)C)CCc1ccccc1)C
• InChI: InChI=1S/C24H31N5/c1-19-8-7-11-21(16-19)29-24(17-22-18-27(2)14-15-28(22)3)25-23(26-29)13-12-20-9-5-4-6-10-20/h4-11,16,22H,12-15,17-18H2,1-3H3
• InChIKey: CIOZQLKBXRLCPW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1,4-dimethyl-2-{[1-(3-methylphenyl)-3-(2-phenylethyl)-1H-1,2,4-triazol-5-yl]methyl}piperazine
• IUPAC传统名: 1,4-dimethyl-2-{[2-(3-methylphenyl)-5-(2-phenylethyl)-1,2,4-triazol-3-yl]methyl}piperazine
• 别名: 1,4-dimethyl-2-{[1-(3-methylphenyl)-3-(2-phenylethyl)-1H-1,2,4-triazol-5-yl]methyl}piperazine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.2120821
• LogD (pH = 7.4): 3.993824
• Log P: 4.7400947
• 摩尔折射率: 120.8717 cm^3
• 极化性: 46.599056 Å^3
• 极化表面积: 37.19 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: 4
• 质子供体: 0
• Log P: 3.85
• LOG S: -4.32
• 极化表面积: 37.19 Å^2
• 可自由旋转的化学键: 6