1-{[4-(1,3-dimethyl-1H-pyrazol-5-yl)-4H-1,2,4-triazol-3-yl]methyl}piperidine

• ChemBase编号: 615066
• 分子式: C13H20N6
• 平均质量: 260.3381
• 单一同位素质量: 260.17494467
• SMILES: n1(c2n(nc(c2)C)C)c(nnc1)CN1CCCCC1
• Canonical SMILES: Cc1cc(n(n1)C)n1cnnc1CN1CCCCC1
• InChI: InChI=1S/C13H20N6/c1-11-8-13(17(2)16-11)19-10-14-15-12(19)9-18-6-4-3-5-7-18/h8,10H,3-7,9H2,1-2H3
• InChIKey: CKHACFOMFRTGTI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.93878925
• LogD (pH = 7.4): 0.21058333
• Log P: 0.28940922
• 摩尔折射率: 96.9825 cm^3
• 极化性: 28.032324 Å^3
• 极化表面积: 51.77 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.24
• LOG S: -1.15
• 极化表面积: 51.77 Å^2
• 可自由旋转的化学键: 3