3-{1-[3-(5-methylfuran-2-yl)-1H-pyrazole-5-carbonyl]pyrrolidin-2-yl}-4,5-dihydro-1H-1,2,4-triazol-5-one

• ChemBase编号: 387835
• 分子式: C15H16N6O3
• 平均质量: 328.32594
• 单一同位素质量: 328.1283884
• SMILES: c1(C(=O)N2C(c3[nH]c(=O)[nH]n3)CCC2)cc(n[nH]1)c1oc(cc1)C
• Canonical SMILES: Cc1ccc(o1)c1n[nH]c(c1)C(=O)N1CCCC1c1n[nH]c(=O)[nH]1
• InChI: InChI=1S/C15H16N6O3/c1-8-4-5-12(24-8)9-7-10(18-17-9)14(22)21-6-2-3-11(21)13-16-15(23)20-19-13/h4-5,7,11H,2-3,6H2,1H3,(H,17,18)(H2,16,19,20,23)
• InChIKey: ASIFHLXHSVDBLZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{1-[3-(5-methylfuran-2-yl)-1H-pyrazole-5-carbonyl]pyrrolidin-2-yl}-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC传统名: 5-{1-[5-(5-methylfuran-2-yl)-2H-pyrazole-3-carbonyl]pyrrolidin-2-yl}-2,4-dihydro-1,2,4-triazol-3-one
• 别名: 5-(1-{[3-(5-methyl-2-furyl)-1H-pyrazol-5-yl]carbonyl}-2-pyrrolidinyl)-2,4-dihydro-3H-1,2,4-triazol-3-one

理论计算性质

JChem

• Acid pKa: 8.192649
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 0.54670006
• LogD (pH = 7.4): 0.48448524
• Log P: 0.54753137
• 摩尔折射率: 84.6923 cm^3
• 极化性: 32.30757 Å^3
• 极化表面积: 115.62 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: 5
• 质子供体: 3
• Log P: -1.74
• LOG S: -1.42
• 极化表面积: 123.67 Å^2
• 可自由旋转的化学键: 3