[1-cyclohexyl-5-(1,3-thiazol-4-ylmethyl)-1H-1,2,4-triazol-3-yl](phenyl)methanol

• ChemBase编号: 545684
• 分子式: C19H22N4OS
• 平均质量: 354.46918
• 单一同位素质量: 354.15143234
• SMILES: c1(nn(c(n1)Cc1ncsc1)C1CCCCC1)C(c1ccccc1)O
• Canonical SMILES: OC(c1nn(c(n1)Cc1cscn1)C1CCCCC1)c1ccccc1
• InChI: InChI=1S/C19H22N4OS/c24-18(14-7-3-1-4-8-14)19-21-17(11-15-12-25-13-20-15)23(22-19)16-9-5-2-6-10-16/h1,3-4,7-8,12-13,16,18,24H,2,5-6,9-11H2
• InChIKey: AVNSBYQUHPWANV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 极化表面积: 63.83 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 4
• 质子供体: 1
• Log P: 2.86
• LOG S: -4.23

JChem

• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 12.39154
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.9349952
• LogD (pH = 7.4): 3.9352992
• Log P: 3.9353075
• 摩尔折射率: 109.8332 cm^3
• 极化性: 37.673622 Å^3
• 极化表面积: 63.83 Å^2