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

• ChemBase编号: 646975
• 分子式: C14H22N6
• 平均质量: 274.36468
• 单一同位素质量: 274.19059473
• SMILES: n1(nc(cc1C)C)C1CN(Cc2ncnn2CC)CC1
• Canonical SMILES: CCn1ncnc1CN1CCC(C1)n1nc(cc1C)C
• InChI: InChI=1S/C14H22N6/c1-4-19-14(15-10-16-19)9-18-6-5-13(8-18)20-12(3)7-11(2)17-20/h7,10,13H,4-6,8-9H2,1-3H3
• InChIKey: APYAWLSPEYKZHX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{[3-(3,5-dimethyl-1H-pyrazol-1-yl)pyrrolidin-1-yl]methyl}-1-ethyl-1H-1,2,4-triazole
• IUPAC传统名: 5-{[3-(3,5-dimethylpyrazol-1-yl)pyrrolidin-1-yl]methyl}-1-ethyl-1,2,4-triazole
• 别名: 5-{[3-(3,5-dimethyl-1H-pyrazol-1-yl)pyrrolidin-1-yl]methyl}-1-ethyl-1H-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): -0.5339725
• LogD (pH = 7.4): 0.531353
• Log P: 0.59467167
• 摩尔折射率: 102.054 cm^3
• 极化性: 29.710995 Å^3
• 极化表面积: 51.77 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: 4
• 质子供体: 0
• Log P: 1.31
• LOG S: -1.31
• 极化表面积: 51.77 Å^2
• 可自由旋转的化学键: 4