(1S)-1-[3-(oxan-4-yl)-1-(2-phenylethyl)-1H-1,2,4-triazol-5-yl]propane-1,3-diamine

• ChemBase编号: 697569
• 分子式: C18H27N5O
• 平均质量: 329.43988
• 单一同位素质量: 329.22156051
• SMILES: n1c(n(nc1C1CCOCC1)CCc1ccccc1)[C@@H](N)CCN
• Canonical SMILES: NCC[C@@H](c1nc(nn1CCc1ccccc1)C1CCOCC1)N
• InChI: InChI=1S/C18H27N5O/c19-10-6-16(20)18-21-17(15-8-12-24-13-9-15)22-23(18)11-7-14-4-2-1-3-5-14/h1-5,15-16H,6-13,19-20H2/t16-/m0/s1
• InChIKey: WEKXMTMCEQIHSK-INIZCTEOSA-N

名称和登记号

名称

• IUPAC标准名: (1S)-1-[3-(oxan-4-yl)-1-(2-phenylethyl)-1H-1,2,4-triazol-5-yl]propane-1,3-diamine
• IUPAC传统名: (1S)-1-[5-(oxan-4-yl)-2-(2-phenylethyl)-1,2,4-triazol-3-yl]propane-1,3-diamine
• 别名: (1S)-1-[1-(2-phenylethyl)-3-(tetrahydro-2H-pyran-4-yl)-1H-1,2,4-triazol-5-yl]propane-1,3-diamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -3.5111644
• LogD (pH = 7.4): -1.4333799
• Log P: 1.2368367
• 摩尔折射率: 107.2391 cm^3
• 极化性: 37.039932 Å^3
• 极化表面积: 91.98 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: 2
• Log P: 0.85
• LOG S: -1.32
• 极化表面积: 91.98 Å^2
• 可自由旋转的化学键: 7