3-(1-ethyl-3-methyl-1H-pyrazol-4-yl)-4-(furan-2-ylmethyl)-4,5-dihydro-1H-1,2,4-triazol-5-one

• ChemBase编号: 401977
• 分子式: C13H15N5O2
• 平均质量: 273.2905
• 单一同位素质量: 273.12257475
• SMILES: n1(c(c2c(nn(c2)CC)C)n[nH]c1=O)Cc1occc1
• Canonical SMILES: CCn1nc(c(c1)c1n[nH]c(=O)n1Cc1ccco1)C
• InChI: InChI=1S/C13H15N5O2/c1-3-17-8-11(9(2)16-17)12-14-15-13(19)18(12)7-10-5-4-6-20-10/h4-6,8H,3,7H2,1-2H3,(H,15,19)
• InChIKey: IAGDIWSJPYAJHD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(1-ethyl-3-methyl-1H-pyrazol-4-yl)-4-(furan-2-ylmethyl)-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC传统名: 5-(1-ethyl-3-methylpyrazol-4-yl)-4-(furan-2-ylmethyl)-2H-1,2,4-triazol-3-one
• 别名: 5-(1-ethyl-3-methyl-1H-pyrazol-4-yl)-4-(2-furylmethyl)-2,4-dihydro-3H-1,2,4-triazol-3-one

理论计算性质

JChem

• Acid pKa: 9.543178
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.2184772
• LogD (pH = 7.4): 1.2158698
• Log P: 1.21875
• 摩尔折射率: 83.9798 cm^3
• 极化性: 26.88349 Å^3
• 极化表面积: 75.66 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: 1
• Log P: 1.44
• LOG S: -2.42
• 极化表面积: 81.64 Å^2
• 可自由旋转的化学键: 4