[1-(cyclohexylmethyl)-5-[2-(pyrazin-2-yl)ethyl]-1H-1,2,4-triazol-3-yl](phenyl)methanol

• ChemBase编号: 677876
• 分子式: C22H27N5O
• 平均质量: 377.48268
• 单一同位素质量: 377.22156051
• SMILES: c1(nc(n(n1)CC1CCCCC1)CCc1nccnc1)C(c1ccccc1)O
• Canonical SMILES: OC(c1nn(c(n1)CCc1cnccn1)CC1CCCCC1)c1ccccc1
• InChI: InChI=1S/C22H27N5O/c28-21(18-9-5-2-6-10-18)22-25-20(12-11-19-15-23-13-14-24-19)27(26-22)16-17-7-3-1-4-8-17/h2,5-6,9-10,13-15,17,21,28H,1,3-4,7-8,11-12,16H2
• InChIKey: JNCBKKFIYRDJGI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [1-(cyclohexylmethyl)-5-[2-(pyrazin-2-yl)ethyl]-1H-1,2,4-triazol-3-yl](phenyl)methanol
• IUPAC传统名: [1-(cyclohexylmethyl)-5-[2-(pyrazin-2-yl)ethyl]-1,2,4-triazol-3-yl](phenyl)methanol
• 别名: [1-(cyclohexylmethyl)-5-(2-pyrazin-2-ylethyl)-1H-1,2,4-triazol-3-yl](phenyl)methanol

理论计算性质

JChem

• Acid pKa: 12.398582
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.1938407
• LogD (pH = 7.4): 3.1939087
• Log P: 3.193914
• 摩尔折射率: 119.591 cm^3
• 极化性: 41.7093 Å^3
• 极化表面积: 76.72 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: 5
• 质子供体: 1
• Log P: 3.09
• LOG S: -4.59
• 极化表面积: 76.72 Å^2
• 可自由旋转的化学键: 7