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

• ChemBase编号: 734242
• 分子式: C14H17N5O2
• 平均质量: 287.31708
• 单一同位素质量: 287.13822481
• SMILES: n1(c(n[nH]c1=O)Cn1nc(c(c1C)C)C)Cc1occc1
• Canonical SMILES: Cc1nn(c(c1C)C)Cc1n[nH]c(=O)n1Cc1ccco1
• InChI: InChI=1S/C14H17N5O2/c1-9-10(2)17-19(11(9)3)8-13-15-16-14(20)18(13)7-12-5-4-6-21-12/h4-6H,7-8H2,1-3H3,(H,16,20)
• InChIKey: GHQSCQOZWADFFX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.192199
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.3929137
• LogD (pH = 7.4): 1.3888702
• Log P: 1.3953252
• 摩尔折射率: 88.2505 cm^3
• 极化性: 28.649931 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: 1.32
• LOG S: -2.42
• 极化表面积: 81.64 Å^2
• 可自由旋转的化学键: 4