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

• ChemBase编号: 678489
• 分子式: C12H14N4O3
• 平均质量: 262.26456
• 单一同位素质量: 262.10659033
• SMILES: n1(c(n[nH]c1=O)C1CN(C(=O)C1)C)Cc1occc1
• Canonical SMILES: O=C1CC(CN1C)c1n[nH]c(=O)n1Cc1ccco1
• InChI: InChI=1S/C12H14N4O3/c1-15-6-8(5-10(15)17)11-13-14-12(18)16(11)7-9-3-2-4-19-9/h2-4,8H,5-7H2,1H3,(H,14,18)
• InChIKey: GKGASEZGTXJUJG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.51984
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.30543652
• LogD (pH = 7.4): -0.30843365
• Log P: -0.30539814
• 摩尔折射率: 65.6626 cm^3
• 极化性: 24.867722 Å^3
• 极化表面积: 78.15 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: 4
• 质子供体: 1
• Log P: -0.48
• LOG S: -2.01
• 极化表面积: 84.13 Å^2
• 可自由旋转的化学键: 3