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

• ChemBase编号: 670046
• 分子式: C12H13N5O2
• 平均质量: 259.26392
• 单一同位素质量: 259.10692468
• SMILES: c1(n(c(=O)[nH]n1)Cc1occc1)c1n(nc(c1)C)C
• Canonical SMILES: Cc1nn(c(c1)c1n[nH]c(=O)n1Cc1ccco1)C
• InChI: InChI=1S/C12H13N5O2/c1-8-6-10(16(2)15-8)11-13-14-12(18)17(11)7-9-4-3-5-19-9/h3-6H,7H2,1-2H3,(H,14,18)
• InChIKey: JNDJOOLHMSYCAO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.505041
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.78163743
• LogD (pH = 7.4): 0.77879953
• Log P: 0.7819432
• 摩尔折射率: 79.1087 cm^3
• 极化性: 25.057274 Å^3
• 极化表面积: 75.66 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: 1.42
• LOG S: -2.3
• 极化表面积: 81.64 Å^2
• 可自由旋转的化学键: 3