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

• ChemBase编号: 695711
• 分子式: C17H24N4O
• 平均质量: 300.39866
• 单一同位素质量: 300.19501141
• SMILES: n1c(n(nc1C1CCOCC1)CCC)c1ccc(cc1)CN
• Canonical SMILES: CCCn1nc(nc1c1ccc(cc1)CN)C1CCOCC1
• InChI: InChI=1S/C17H24N4O/c1-2-9-21-17(15-5-3-13(12-18)4-6-15)19-16(20-21)14-7-10-22-11-8-14/h3-6,14H,2,7-12,18H2,1H3
• InChIKey: RMEROOBNTBKVSL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {4-[3-(oxan-4-yl)-1-propyl-1H-1,2,4-triazol-5-yl]phenyl}methanamine
• IUPAC传统名: {4-[5-(oxan-4-yl)-2-propyl-1,2,4-triazol-3-yl]phenyl}methanamine
• 别名: 1-{4-[1-propyl-3-(tetrahydro-2H-pyran-4-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): -0.617237
• LogD (pH = 7.4): 0.529749
• Log P: 2.5158682
• 摩尔折射率: 110.3582 cm^3
• 极化性: 34.424343 Å^3
• 极化表面积: 65.96 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: 4
• 质子供体: 1
• Log P: 1.93
• LOG S: -2.03
• 极化表面积: 65.96 Å^2
• 可自由旋转的化学键: 5