1-methyl-4-{1-[4-(1-propyl-1H-imidazol-2-yl)-1H-1,2,3-triazol-1-yl]propan-2-yl}piperazine

• ChemBase编号: 580294
• 分子式: C16H27N7
• 平均质量: 317.43248
• 单一同位素质量: 317.2327939
• SMILES: c1(nnn(c1)CC(N1CCN(CC1)C)C)c1n(ccn1)CCC
• Canonical SMILES: CCCn1ccnc1c1nnn(c1)CC(N1CCN(CC1)C)C
• InChI: InChI=1S/C16H27N7/c1-4-6-22-7-5-17-16(22)15-13-23(19-18-15)12-14(2)21-10-8-20(3)9-11-21/h5,7,13-14H,4,6,8-12H2,1-3H3
• InChIKey: JSGLYNUDSBXXHK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-4-{1-[4-(1-propyl-1H-imidazol-2-yl)-1H-1,2,3-triazol-1-yl]propan-2-yl}piperazine
• IUPAC传统名: 1-methyl-4-{1-[4-(1-propylimidazol-2-yl)-1,2,3-triazol-1-yl]propan-2-yl}piperazine
• 别名: 1-methyl-4-{1-methyl-2-[4-(1-propyl-1H-imidazol-2-yl)-1H-1,2,3-triazol-1-yl]ethyl}piperazine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.2508377
• LogD (pH = 7.4): 0.5584244
• Log P: 1.6977261
• 摩尔折射率: 113.6601 cm^3
• 极化性: 35.77707 Å^3
• 极化表面积: 55.01 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: 5
• 质子供体: 0
• Log P: -0.21
• LOG S: -1.64
• 极化表面积: 55.01 Å^2
• 可自由旋转的化学键: 6