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

• ChemBase编号: 322835
• 分子式: C19H29N5
• 平均质量: 327.46706
• 单一同位素质量: 327.24229595
• SMILES: n1c(n[nH]c1CCC(N1CCN(CC1)C)C)CCc1ccccc1
• Canonical SMILES: CC(N1CCN(CC1)C)CCc1[nH]nc(n1)CCc1ccccc1
• InChI: InChI=1S/C19H29N5/c1-16(24-14-12-23(2)13-15-24)8-10-18-20-19(22-21-18)11-9-17-6-4-3-5-7-17/h3-7,16H,8-15H2,1-2H3,(H,20,21,22)
• InChIKey: SOYRLYSJZOWVMH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.813502
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.19610296
• LogD (pH = 7.4): 1.9656614
• Log P: 3.1772087
• 摩尔折射率: 100.6598 cm^3
• 极化性: 38.20655 Å^3
• 极化表面积: 48.05 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.76
• LOG S: -2.08
• 极化表面积: 48.05 Å^2
• 可自由旋转的化学键: 7