(1S)-1-[1-(3-methylphenyl)-3-(oxan-4-yl)-1H-1,2,4-triazol-5-yl]ethan-1-ol

• ChemBase编号: 439999
• 分子式: C16H21N3O2
• 平均质量: 287.35684
• 单一同位素质量: 287.16337693
• SMILES: n1c(n(nc1C1CCOCC1)c1cc(ccc1)C)[C@@H](O)C
• Canonical SMILES: Cc1cccc(c1)n1nc(nc1[C@@H](O)C)C1CCOCC1
• InChI: InChI=1S/C16H21N3O2/c1-11-4-3-5-14(10-11)19-16(12(2)20)17-15(18-19)13-6-8-21-9-7-13/h3-5,10,12-13,20H,6-9H2,1-2H3/t12-/m0/s1
• InChIKey: HHGJDNSSZBNUPR-LBPRGKRZSA-N

名称和登记号

名称

• IUPAC标准名: (1S)-1-[1-(3-methylphenyl)-3-(oxan-4-yl)-1H-1,2,4-triazol-5-yl]ethan-1-ol
• IUPAC传统名: (1S)-1-[2-(3-methylphenyl)-5-(oxan-4-yl)-1,2,4-triazol-3-yl]ethanol
• 别名: (1S)-1-[1-(3-methylphenyl)-3-(tetrahydro-2H-pyran-4-yl)-1H-1,2,4-triazol-5-yl]ethanol

理论计算性质

JChem

• Acid pKa: 13.667758
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.570836
• LogD (pH = 7.4): 2.5708408
• Log P: 2.570841
• 摩尔折射率: 82.6469 cm^3
• 极化性: 31.67452 Å^3
• 极化表面积: 60.17 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.01
• LOG S: -3.01
• 极化表面积: 60.17 Å^2
• 可自由旋转的化学键: 3