4-ethyl-5-methyl-2-(1H-1,2,3,4-tetrazol-5-yl)-2,3-dihydro-1H-pyrazol-3-one

• ChemBase编号: 5457
• 分子式: C7H10N6O
• 平均质量: 194.1939
• 单一同位素质量: 194.09160897
• SMILES: O=c1c(CC)c(C)[nH]n1c1[nH]nnn1
• Canonical SMILES: CCc1c(C)[nH]n(c1=O)c1nnn[nH]1
• InChI: InChI=1S/C7H10N6O/c1-3-5-4(2)10-13(6(5)14)7-8-11-12-9-7/h10H,3H2,1-2H3,(H,8,9,11,12)
• InChIKey: WAVWUEFMWJZZFB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-ethyl-5-methyl-2-(1H-1,2,3,4-tetrazol-5-yl)-2,3-dihydro-1H-pyrazol-3-one
• IUPAC传统名: 4-ethyl-5-methyl-2-(1H-1,2,3,4-tetrazol-5-yl)-1H-pyrazol-3-one
• 别名: 4-ethyl-5-methyl-2-(1H-tetrazol-5-yl)-1,2-dihydro-3H-pyrazol-3-one

登记号

• PubChem SID: 99444295; 160968885
• PubChem CID: 5305969

理论计算性质

JChem

• 质子供体: 2
• LogD (pH = 5.5): -0.7863271
• LogD (pH = 7.4): -1.7068795
• Log P: 0.057036743
• 摩尔折射率: 62.827 cm^3
• 极化性: 17.934074 Å^3
• 极化表面积: 86.8 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true
• Acid pKa: 4.646159
• 质子受体: 5

ALOGPS 2.1

• Log P: -0.63
• LOG S: -2.03
• 溶解度: 1.81e+00 g/l

详细说明

DrugBank - DB07824

Drug information: experimental