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

• ChemBase编号: 693601
• 分子式: C14H21N5O
• 平均质量: 275.34944
• 单一同位素质量: 275.17461032
• SMILES: n1(c(=O)[nH]nc1CCn1nccc1)CC1CCCCC1
• Canonical SMILES: O=c1[nH]nc(n1CC1CCCCC1)CCn1cccn1
• InChI: InChI=1S/C14H21N5O/c20-14-17-16-13(7-10-18-9-4-8-15-18)19(14)11-12-5-2-1-3-6-12/h4,8-9,12H,1-3,5-7,10-11H2,(H,17,20)
• InChIKey: VHSRKSNPNHSOKD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.51381
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.1174102
• LogD (pH = 7.4): 2.117238
• Log P: 2.1175485
• 摩尔折射率: 86.909 cm^3
• 极化性: 28.948298 Å^3
• 极化表面积: 62.52 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.41
• LOG S: -3.27
• 极化表面积: 68.5 Å^2
• 可自由旋转的化学键: 5