4-(1,3-dimethyl-1H-pyrazol-5-yl)-3-(oxan-4-yl)-4H-1,2,4-triazole

• ChemBase编号: 387010
• 分子式: C12H17N5O
• 平均质量: 247.29628
• 单一同位素质量: 247.14331019
• SMILES: n1(c2n(nc(c2)C)C)c(nnc1)C1CCOCC1
• Canonical SMILES: Cc1nn(c(c1)n1cnnc1C1CCOCC1)C
• InChI: InChI=1S/C12H17N5O/c1-9-7-11(16(2)15-9)17-8-13-14-12(17)10-3-5-18-6-4-10/h7-8,10H,3-6H2,1-2H3
• InChIKey: IUVWIEUTUDRKRE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(1,3-dimethyl-1H-pyrazol-5-yl)-3-(oxan-4-yl)-4H-1,2,4-triazole
• IUPAC传统名: 4-(2,5-dimethylpyrazol-3-yl)-3-(oxan-4-yl)-1,2,4-triazole
• 别名: 4-(1,3-dimethyl-1H-pyrazol-5-yl)-3-(tetrahydro-2H-pyran-4-yl)-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): -0.040841557
• LogD (pH = 7.4): -0.031569052
• Log P: -0.031449594
• 摩尔折射率: 90.1622 cm^3
• 极化性: 25.309486 Å^3
• 极化表面积: 57.76 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: 0.15
• LOG S: -2.44
• 极化表面积: 57.76 Å^2
• 可自由旋转的化学键: 2