(1S)-2-(1H-imidazol-4-yl)-1-[3-(oxan-4-yl)-1-phenyl-1H-1,2,4-triazol-5-yl]ethan-1-amine

• ChemBase编号: 865802
• 分子式: C18H22N6O
• 平均质量: 338.40688
• 单一同位素质量: 338.18550935
• SMILES: c1(nc(nn1c1ccccc1)C1CCOCC1)[C@H](Cc1nc[nH]c1)N
• Canonical SMILES: N[C@H](c1nc(nn1c1ccccc1)C1CCOCC1)Cc1c[nH]cn1
• InChI: InChI=1S/C18H22N6O/c19-16(10-14-11-20-12-21-14)18-22-17(13-6-8-25-9-7-13)23-24(18)15-4-2-1-3-5-15/h1-5,11-13,16H,6-10,19H2,(H,20,21)/t16-/m0/s1
• InChIKey: KLRNYNLWBSRFPJ-INIZCTEOSA-N

名称和登记号

名称

• IUPAC标准名: (1S)-2-(1H-imidazol-4-yl)-1-[3-(oxan-4-yl)-1-phenyl-1H-1,2,4-triazol-5-yl]ethan-1-amine
• IUPAC传统名: (1S)-2-(1H-imidazol-4-yl)-1-[5-(oxan-4-yl)-2-phenyl-1,2,4-triazol-3-yl]ethanamine
• 别名: (1S)-2-(1H-imidazol-4-yl)-1-[1-phenyl-3-(tetrahydro-2H-pyran-4-yl)-1H-1,2,4-triazol-5-yl]ethanamine

理论计算性质

JChem

• Acid pKa: 14.331789
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.4758155
• LogD (pH = 7.4): 0.80827594
• Log P: 1.5041482
• 摩尔折射率: 96.2592 cm^3
• 极化性: 37.151115 Å^3
• 极化表面积: 94.64 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.08
• LOG S: -1.58
• 极化表面积: 94.64 Å^2
• 可自由旋转的化学键: 5