4-(1,3-dimethyl-1H-pyrazol-5-yl)-3-[1-(pyrrolidin-1-yl)ethyl]-4H-1,2,4-triazole

• ChemBase编号: 792383
• 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)C(N1CCCC1)C
• Canonical SMILES: Cc1nn(c(c1)n1cnnc1C(N1CCCC1)C)C
• InChI: InChI=1S/C13H20N6/c1-10-8-12(17(3)16-10)19-9-14-15-13(19)11(2)18-6-4-5-7-18/h8-9,11H,4-7H2,1-3H3
• InChIKey: FKAOPMQRWGIDQM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.1790179
• LogD (pH = 7.4): 0.2432209
• Log P: 0.4136048
• 摩尔折射率: 96.8754 cm^3
• 极化性: 28.032106 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: 1.02
• LOG S: -0.96
• 极化表面积: 51.77 Å^2
• 可自由旋转的化学键: 3