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

• ChemBase编号: 819559
• 分子式: C23H29N5
• 平均质量: 375.50986
• 单一同位素质量: 375.24229595
• SMILES: n1(c(nnc1)CN1CCN(c2c(c(ccc2)C)C)CC1)C(c1ccccc1)C
• Canonical SMILES: CC(n1cnnc1CN1CCN(CC1)c1cccc(c1C)C)c1ccccc1
• InChI: InChI=1S/C23H29N5/c1-18-8-7-11-22(19(18)2)27-14-12-26(13-15-27)16-23-25-24-17-28(23)20(3)21-9-5-4-6-10-21/h4-11,17,20H,12-16H2,1-3H3
• InChIKey: WFYPHAVUBXTRNR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.386111
• LogD (pH = 7.4): 4.019983
• Log P: 4.038694
• 摩尔折射率: 117.6578 cm^3
• 极化性: 43.74849 Å^3
• 极化表面积: 37.19 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 4.43
• LOG S: -4.71
• 极化表面积: 37.19 Å^2
• 可自由旋转的化学键: 5