4-(3-cyclohexyl-1H-pyrazol-4-yl)-1-[2-(4-methyl-1H-pyrazol-1-yl)ethyl]-1H-1,2,3-triazole

• ChemBase编号: 854283
• 分子式: C17H23N7
• 平均质量: 325.41142
• 单一同位素质量: 325.20149377
• SMILES: c1(c2nnn(c2)CCn2ncc(c2)C)c(n[nH]c1)C1CCCCC1
• Canonical SMILES: Cc1cnn(c1)CCn1nnc(c1)c1c[nH]nc1C1CCCCC1
• InChI: InChI=1S/C17H23N7/c1-13-9-19-23(11-13)7-8-24-12-16(20-22-24)15-10-18-21-17(15)14-5-3-2-4-6-14/h9-12,14H,2-8H2,1H3,(H,18,21)
• InChIKey: LYHCGJUITYLWLX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(3-cyclohexyl-1H-pyrazol-4-yl)-1-[2-(4-methyl-1H-pyrazol-1-yl)ethyl]-1H-1,2,3-triazole
• IUPAC传统名: 4-(3-cyclohexyl-1H-pyrazol-4-yl)-1-[2-(4-methylpyrazol-1-yl)ethyl]-1,2,3-triazole
• 别名: 4-(3-cyclohexyl-1H-pyrazol-4-yl)-1-[2-(4-methyl-1H-pyrazol-1-yl)ethyl]-1H-1,2,3-triazole

理论计算性质

JChem

• Acid pKa: 12.696024
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.3450212
• LogD (pH = 7.4): 3.345358
• Log P: 3.3453643
• 摩尔折射率: 115.5973 cm^3
• 极化性: 35.958252 Å^3
• 极化表面积: 77.21 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: 4
• 质子供体: 1
• Log P: 2.91
• LOG S: -4.06
• 极化表面积: 77.21 Å^2
• 可自由旋转的化学键: 5