5-{1-[(dimethyl-1,2-oxazol-4-yl)methyl]pyrrolidin-2-yl}-3-methyl-1H-1,2,4-triazole

• ChemBase编号: 864098
• 分子式: C13H19N5O
• 平均质量: 261.32286
• 单一同位素质量: 261.15896025
• SMILES: c1(nc(n[nH]1)C)C1N(Cc2c(onc2C)C)CCC1
• Canonical SMILES: Cc1n[nH]c(n1)C1CCCN1Cc1c(C)noc1C
• InChI: InChI=1S/C13H19N5O/c1-8-11(9(2)19-17-8)7-18-6-4-5-12(18)13-14-10(3)15-16-13/h12H,4-7H2,1-3H3,(H,14,15,16)
• InChIKey: OZQUZQSBMSKZKF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{1-[(dimethyl-1,2-oxazol-4-yl)methyl]pyrrolidin-2-yl}-3-methyl-1H-1,2,4-triazole
• IUPAC传统名: 3-{1-[(dimethyl-1,2-oxazol-4-yl)methyl]pyrrolidin-2-yl}-5-methyl-2H-1,2,4-triazole
• 别名: 5-{1-[(3,5-dimethylisoxazol-4-yl)methyl]pyrrolidin-2-yl}-3-methyl-1H-1,2,4-triazole

理论计算性质

JChem

• Acid pKa: 8.362287
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.43092513
• LogD (pH = 7.4): 1.2623944
• Log P: 1.344022
• 摩尔折射率: 74.4957 cm^3
• 极化性: 27.144974 Å^3
• 极化表面积: 70.84 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: 5
• 质子供体: 1
• Log P: -0.06
• LOG S: -1.36
• 极化表面积: 70.84 Å^2
• 可自由旋转的化学键: 3