4-(cyclohexylmethyl)-3-[1-(1H-pyrazol-1-yl)ethyl]-4,5-dihydro-1H-1,2,4-triazol-5-one

• ChemBase编号: 643505
• 分子式: C14H21N5O
• 平均质量: 275.34944
• 单一同位素质量: 275.17461032
• SMILES: n1(c(n[nH]c1=O)C(n1nccc1)C)CC1CCCCC1
• Canonical SMILES: O=c1[nH]nc(n1CC1CCCCC1)C(n1cccn1)C
• InChI: InChI=1S/C14H21N5O/c1-11(19-9-5-8-15-19)13-16-17-14(20)18(13)10-12-6-3-2-4-7-12/h5,8-9,11-12H,2-4,6-7,10H2,1H3,(H,17,20)
• InChIKey: NWQMPGDPUTZZFA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(cyclohexylmethyl)-3-[1-(1H-pyrazol-1-yl)ethyl]-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC传统名: 4-(cyclohexylmethyl)-5-[1-(pyrazol-1-yl)ethyl]-2H-1,2,4-triazol-3-one
• 别名: 4-(cyclohexylmethyl)-5-[1-(1H-pyrazol-1-yl)ethyl]-2,4-dihydro-3H-1,2,4-triazol-3-one

理论计算性质

JChem

• Acid pKa: 9.710981
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.4491668
• LogD (pH = 7.4): 2.4473412
• Log P: 2.4493
• 摩尔折射率: 86.7035 cm^3
• 极化性: 29.0257 Å^3
• 极化表面积: 62.52 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: 3
• 质子供体: 1
• Log P: 2.62
• LOG S: -3.45
• 极化表面积: 68.5 Å^2
• 可自由旋转的化学键: 4