1-(cyclohexylmethyl)-5-[2-(1H-pyrazol-4-yl)ethyl]-1H-1,2,4-triazole

• ChemBase编号: 824039
• 分子式: C14H21N5
• 平均质量: 259.35004
• 单一同位素质量: 259.1796957
• SMILES: n1(c(ncn1)CCc1c[nH]nc1)CC1CCCCC1
• Canonical SMILES: C1CCC(CC1)Cn1ncnc1CCc1c[nH]nc1
• InChI: InChI=1S/C14H21N5/c1-2-4-12(5-3-1)10-19-14(15-11-18-19)7-6-13-8-16-17-9-13/h8-9,11-12H,1-7,10H2,(H,16,17)
• InChIKey: KQKVGCJPRJDKMF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.524196
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.5340552
• LogD (pH = 7.4): 2.5350144
• Log P: 2.5350268
• 摩尔折射率: 87.3315 cm^3
• 极化性: 28.265657 Å^3
• 极化表面积: 59.39 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: 2.27
• LOG S: -3.03
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 5