N-{[1-(3-fluorophenyl)-3-(oxan-4-yl)-1H-1,2,4-triazol-5-yl]methyl}cyclopropanamine

• ChemBase编号: 644718
• 分子式: C17H21FN4O
• 平均质量: 316.3732432
• 单一同位素质量: 316.16993953
• SMILES: n1(nc(nc1CNC1CC1)C1CCOCC1)c1cc(F)ccc1
• Canonical SMILES: Fc1cccc(c1)n1nc(nc1CNC1CC1)C1CCOCC1
• InChI: InChI=1S/C17H21FN4O/c18-13-2-1-3-15(10-13)22-16(11-19-14-4-5-14)20-17(21-22)12-6-8-23-9-7-12/h1-3,10,12,14,19H,4-9,11H2
• InChIKey: IQPWBXMJAOBNGH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[1-(3-fluorophenyl)-3-(oxan-4-yl)-1H-1,2,4-triazol-5-yl]methyl}cyclopropanamine
• IUPAC传统名: N-{[2-(3-fluorophenyl)-5-(oxan-4-yl)-1,2,4-triazol-3-yl]methyl}cyclopropanamine
• 别名: N-{[1-(3-fluorophenyl)-3-(tetrahydro-2H-pyran-4-yl)-1H-1,2,4-triazol-5-yl]methyl}cyclopropanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.47882196
• LogD (pH = 7.4): 2.0894248
• Log P: 2.4141498
• 摩尔折射率: 86.9715 cm^3
• 极化性: 33.437008 Å^3
• 极化表面积: 51.97 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: 1.91
• LOG S: -2.13
• 极化表面积: 51.97 Å^2
• 可自由旋转的化学键: 5