4-[(2S)-2-amino-2-[3-methyl-1-(quinolin-8-yl)-1H-1,2,4-triazol-5-yl]ethyl]phenol

• ChemBase编号: 592196
• 分子式: C20H19N5O
• 平均质量: 345.39776
• 单一同位素质量: 345.15896025
• SMILES: n1(c(nc(n1)C)[C@H](Cc1ccc(cc1)O)N)c1c2ncccc2ccc1
• Canonical SMILES: Oc1ccc(cc1)C[C@@H](c1nc(nn1c1cccc2c1nccc2)C)N
• InChI: InChI=1S/C20H19N5O/c1-13-23-20(17(21)12-14-7-9-16(26)10-8-14)25(24-13)18-6-2-4-15-5-3-11-22-19(15)18/h2-11,17,26H,12,21H2,1H3/t17-/m0/s1
• InChIKey: YOSZXYJSEPDGFO-KRWDZBQOSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(2S)-2-amino-2-[3-methyl-1-(quinolin-8-yl)-1H-1,2,4-triazol-5-yl]ethyl]phenol
• IUPAC传统名: 4-[(2S)-2-amino-2-[5-methyl-2-(quinolin-8-yl)-1,2,4-triazol-3-yl]ethyl]phenol
• 别名: 4-[(2S)-2-amino-2-(3-methyl-1-quinolin-8-yl-1H-1,2,4-triazol-5-yl)ethyl]phenol

理论计算性质

JChem

• Acid pKa: 10.213738
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.6276309
• LogD (pH = 7.4): 2.3545315
• Log P: 3.1848598
• 摩尔折射率: 101.0337 cm^3
• 极化性: 40.272717 Å^3
• 极化表面积: 89.85 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 2.43
• LOG S: -2.21
• 极化表面积: 89.85 Å^2
• 可自由旋转的化学键: 4