3-[4-(1,3-dimethyl-1H-pyrazol-5-yl)-4H-1,2,4-triazol-3-yl]-1-methylpiperidine

• ChemBase编号: 759735
• 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(C2CN(CCC2)C)nnc1
• Canonical SMILES: CN1CCCC(C1)c1nncn1c1cc(nn1C)C
• InChI: InChI=1S/C13H20N6/c1-10-7-12(18(3)16-10)19-9-14-15-13(19)11-5-4-6-17(2)8-11/h7,9,11H,4-6,8H2,1-3H3
• InChIKey: CPSLZPBQSYZRKK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.5813196
• LogD (pH = 7.4): -0.8053799
• Log P: 0.1900779
• 摩尔折射率: 96.9838 cm^3
• 极化性: 27.95701 Å^3
• 极化表面积: 51.77 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.63
• LOG S: -0.63
• 极化表面积: 51.77 Å^2
• 可自由旋转的化学键: 2