{1-cyclohexyl-5-[3-(1H-imidazol-1-yl)propyl]-1H-1,2,4-triazol-3-yl}(phenyl)methanol

• ChemBase编号: 598456
• 分子式: C21H27N5O
• 平均质量: 365.47198
• 单一同位素质量: 365.22156051
• SMILES: c1(nn(c(n1)CCCn1cncc1)C1CCCCC1)C(c1ccccc1)O
• Canonical SMILES: OC(c1nn(c(n1)CCCn1cncc1)C1CCCCC1)c1ccccc1
• InChI: InChI=1S/C21H27N5O/c27-20(17-8-3-1-4-9-17)21-23-19(12-7-14-25-15-13-22-16-25)26(24-21)18-10-5-2-6-11-18/h1,3-4,8-9,13,15-16,18,20,27H,2,5-7,10-12,14H2
• InChIKey: XLSILOHNZCUNAE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {1-cyclohexyl-5-[3-(1H-imidazol-1-yl)propyl]-1H-1,2,4-triazol-3-yl}(phenyl)methanol
• IUPAC传统名: {1-cyclohexyl-5-[3-(imidazol-1-yl)propyl]-1,2,4-triazol-3-yl}(phenyl)methanol
• 别名: {1-cyclohexyl-5-[3-(1H-imidazol-1-yl)propyl]-1H-1,2,4-triazol-3-yl}(phenyl)methanol

理论计算性质

JChem

• Acid pKa: 12.398426
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.7361932
• LogD (pH = 7.4): 3.3107672
• Log P: 3.3868656
• 摩尔折射率: 117.0797 cm^3
• 极化性: 40.3129 Å^3
• 极化表面积: 68.76 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.96
• LOG S: -4.39
• 极化表面积: 68.76 Å^2
• 可自由旋转的化学键: 7