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

• ChemBase编号: 820991
• 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)CC1CCNCC1
• Canonical SMILES: Cc1cc(n(n1)C)n1cnnc1CC1CCNCC1
• InChI: InChI=1S/C13H20N6/c1-10-7-13(18(2)17-10)19-9-15-16-12(19)8-11-3-5-14-6-4-11/h7,9,11,14H,3-6,8H2,1-2H3
• InChIKey: BBVDJOUJXLTQIV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[4-(1,3-dimethyl-1H-pyrazol-5-yl)-4H-1,2,4-triazol-3-yl]methyl}piperidine
• IUPAC传统名: 4-{[4-(2,5-dimethylpyrazol-3-yl)-1,2,4-triazol-3-yl]methyl}piperidine
• 别名: 4-{[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: 1
• LogD (pH = 5.5): -3.4013898
• LogD (pH = 7.4): -2.9349582
• Log P: -0.16027601
• 摩尔折射率: 96.4182 cm^3
• 极化性: 27.957745 Å^3
• 极化表面积: 60.56 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: 1
• Log P: 0.46
• LOG S: -0.48
• 极化表面积: 60.56 Å^2
• 可自由旋转的化学键: 3