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

• ChemBase编号: 327235
• 分子式: C23H29N5
• 平均质量: 375.50986
• 单一同位素质量: 375.24229595
• SMILES: c1(n(nc(n1)C)CCc1ccccc1)c1ccc(CN2CCN(CC2)C)cc1
• Canonical SMILES: CN1CCN(CC1)Cc1ccc(cc1)c1nc(nn1CCc1ccccc1)C
• InChI: InChI=1S/C23H29N5/c1-19-24-23(28(25-19)13-12-20-6-4-3-5-7-20)22-10-8-21(9-11-22)18-27-16-14-26(2)15-17-27/h3-11H,12-18H2,1-2H3
• InChIKey: UFSQTZVDPIDGFD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.0930282
• LogD (pH = 7.4): 2.8744435
• Log P: 3.9959621
• 摩尔折射率: 137.8219 cm^3
• 极化性: 44.825268 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: 2.73
• LOG S: -3.26
• 极化表面积: 37.19 Å^2
• 可自由旋转的化学键: 6