3-[2-({4-[1-(2-methylphenyl)-1H-pyrazol-4-yl]pyrimidin-2-yl}amino)ethyl]-4,5-dihydro-1H-1,2,4-triazol-5-one

• ChemBase编号: 776906
• 分子式: C18H18N8O
• 平均质量: 362.38852
• 单一同位素质量: 362.16035724
• SMILES: n1(ncc(c1)c1nc(ncc1)NCCc1[nH]c(=O)[nH]n1)c1c(C)cccc1
• Canonical SMILES: Cc1ccccc1n1ncc(c1)c1ccnc(n1)NCCc1n[nH]c(=O)[nH]1
• InChI: InChI=1S/C18H18N8O/c1-12-4-2-3-5-15(12)26-11-13(10-21-26)14-6-8-19-17(22-14)20-9-7-16-23-18(27)25-24-16/h2-6,8,10-11H,7,9H2,1H3,(H,19,20,22)(H2,23,24,25,27)
• InChIKey: NGFZNRHNCLSJAZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-({4-[1-(2-methylphenyl)-1H-pyrazol-4-yl]pyrimidin-2-yl}amino)ethyl]-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC传统名: 5-[2-({4-[1-(2-methylphenyl)pyrazol-4-yl]pyrimidin-2-yl}amino)ethyl]-2,4-dihydro-1,2,4-triazol-3-one
• 别名: 5-[2-({4-[1-(2-methylphenyl)-1H-pyrazol-4-yl]-2-pyrimidinyl}amino)ethyl]-2,4-dihydro-3H-1,2,4-triazol-3-one

理论计算性质

JChem

• Acid pKa: 8.554798
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): 2.209442
• LogD (pH = 7.4): 2.184959
• Log P: 2.2120986
• 摩尔折射率: 102.3351 cm^3
• 极化性: 39.183754 Å^3
• 极化表面积: 109.12 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: 2.43
• LOG S: -3.91
• 极化表面积: 117.17 Å^2
• 可自由旋转的化学键: 6