3-(2-{4-[3-methyl-1-(prop-2-en-1-yl)-1H-pyrazol-4-yl]-1H-1,2,3-triazol-1-yl}ethyl)-4,5-dihydro-1H-1,2,4-triazol-5-one

• ChemBase编号: 656774
• 分子式: C13H16N8O
• 平均质量: 300.31914
• 单一同位素质量: 300.14470717
• SMILES: c1(c2nnn(c2)CCc2[nH]c(=O)[nH]n2)c(nn(c1)CC=C)C
• Canonical SMILES: C=CCn1nc(c(c1)c1nnn(c1)CCc1n[nH]c(=O)[nH]1)C
• InChI: InChI=1S/C13H16N8O/c1-3-5-20-7-10(9(2)18-20)11-8-21(19-15-11)6-4-12-14-13(22)17-16-12/h3,7-8H,1,4-6H2,2H3,(H2,14,16,17,22)
• InChIKey: ZSKLKAOOZGIYQC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-{4-[3-methyl-1-(prop-2-en-1-yl)-1H-pyrazol-4-yl]-1H-1,2,3-triazol-1-yl}ethyl)-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC传统名: 5-(2-{4-[3-methyl-1-(prop-2-en-1-yl)pyrazol-4-yl]-1,2,3-triazol-1-yl}ethyl)-2,4-dihydro-1,2,4-triazol-3-one
• 别名: 5-{2-[4-(1-allyl-3-methyl-1H-pyrazol-4-yl)-1H-1,2,3-triazol-1-yl]ethyl}-2,4-dihydro-3H-1,2,4-triazol-3-one

理论计算性质

JChem

• Acid pKa: 8.550537
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.72166336
• LogD (pH = 7.4): 0.6948979
• Log P: 0.7222691
• 摩尔折射率: 102.0461 cm^3
• 极化性: 30.731264 Å^3
• 极化表面积: 102.02 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -0.64
• LOG S: -2.15
• 极化表面积: 110.07 Å^2
• 可自由旋转的化学键: 6