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

• ChemBase编号: 769741
• 分子式: C14H21N5O
• 平均质量: 275.34944
• 单一同位素质量: 275.17461032
• SMILES: n1(c(c2cn(nc2)CC)n[nH]c1=O)CC1CCCCC1
• Canonical SMILES: CCn1ncc(c1)c1n[nH]c(=O)n1CC1CCCCC1
• InChI: InChI=1S/C14H21N5O/c1-2-18-10-12(8-15-18)13-16-17-14(20)19(13)9-11-6-4-3-5-7-11/h8,10-11H,2-7,9H2,1H3,(H,17,20)
• InChIKey: QRDYLXOLWSIIGU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.113539
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.41691
• LogD (pH = 7.4): 2.416167
• Log P: 2.4169433
• 摩尔折射率: 88.1298 cm^3
• 极化性: 28.937084 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: 3.17
• LOG S: -3.92
• 极化表面积: 68.5 Å^2
• 可自由旋转的化学键: 4