{4-[3-(oxolan-3-yl)-1-phenyl-1H-1,2,4-triazol-5-yl]phenyl}methanamine

• ChemBase编号: 602017
• 分子式: C19H20N4O
• 平均质量: 320.3883
• 单一同位素质量: 320.16371128
• SMILES: n1c(n(nc1C1COCC1)c1ccccc1)c1ccc(cc1)CN
• Canonical SMILES: NCc1ccc(cc1)c1nc(nn1c1ccccc1)C1COCC1
• InChI: InChI=1S/C19H20N4O/c20-12-14-6-8-15(9-7-14)19-21-18(16-10-11-24-13-16)22-23(19)17-4-2-1-3-5-17/h1-9,16H,10-13,20H2
• InChIKey: YSDGSCLVWJUOTI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {4-[3-(oxolan-3-yl)-1-phenyl-1H-1,2,4-triazol-5-yl]phenyl}methanamine
• IUPAC传统名: {4-[5-(oxolan-3-yl)-2-phenyl-1,2,4-triazol-3-yl]phenyl}methanamine
• 别名: 1-{4-[1-phenyl-3-(tetrahydrofuran-3-yl)-1H-1,2,4-triazol-5-yl]phenyl}methanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.08215904
• LogD (pH = 7.4): 1.0682739
• Log P: 3.0501516
• 摩尔折射率: 105.7889 cm^3
• 极化性: 37.437065 Å^3
• 极化表面积: 65.96 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: 4
• 质子供体: 1
• Log P: 2.67
• LOG S: -2.81
• 极化表面积: 65.96 Å^2
• 可自由旋转的化学键: 4