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

• ChemBase编号: 842986
• 分子式: C12H19N7
• 平均质量: 261.32616
• 单一同位素质量: 261.17019364
• SMILES: c1(nc(n[nH]1)C)C1N(Cc2ncnn2CC)CCC1
• Canonical SMILES: CCn1ncnc1CN1CCCC1c1[nH]nc(n1)C
• InChI: InChI=1S/C12H19N7/c1-3-19-11(13-8-14-19)7-18-6-4-5-10(18)12-15-9(2)16-17-12/h8,10H,3-7H2,1-2H3,(H,15,16,17)
• InChIKey: VOIHGGQYCMQJRX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.358032
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.5685506
• LogD (pH = 7.4): 0.6111737
• Log P: 0.6564382
• 摩尔折射率: 85.4656 cm^3
• 极化性: 27.166935 Å^3
• 极化表面积: 75.52 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.22
• LOG S: -1.22
• 极化表面积: 75.52 Å^2
• 可自由旋转的化学键: 4