4-(furan-2-ylmethyl)-3-[hydroxy(phenyl)methyl]-4,5-dihydro-1H-1,2,4-triazol-5-one

• ChemBase编号: 707024
• 分子式: C14H13N3O3
• 平均质量: 271.27132
• 单一同位素质量: 271.09569129
• SMILES: n1(c(n[nH]c1=O)C(c1ccccc1)O)Cc1occc1
• Canonical SMILES: OC(c1n[nH]c(=O)n1Cc1ccco1)c1ccccc1
• InChI: InChI=1S/C14H13N3O3/c18-12(10-5-2-1-3-6-10)13-15-16-14(19)17(13)9-11-7-4-8-20-11/h1-8,12,18H,9H2,(H,16,19)
• InChIKey: AMMIXDYMFIUUNJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.915551
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.5675645
• LogD (pH = 7.4): 1.5556613
• Log P: 1.5677187
• 摩尔折射率: 71.1259 cm^3
• 极化性: 27.147415 Å^3
• 极化表面积: 78.07 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: 2
• Log P: 1.04
• LOG S: -2.06
• 极化表面积: 84.05 Å^2
• 可自由旋转的化学键: 4