N-{[3-(4-fluorophenyl)oxolan-3-yl]methyl}-1-propyl-1H-1,2,3-triazol-4-amine

• ChemBase编号: 655626
• 分子式: C16H21FN4O
• 平均质量: 304.3625432
• 单一同位素质量: 304.16993953
• SMILES: n1nn(cc1NCC1(c2ccc(cc2)F)COCC1)CCC
• Canonical SMILES: CCCn1nnc(c1)NCC1(COCC1)c1ccc(cc1)F
• InChI: InChI=1S/C16H21FN4O/c1-2-8-21-10-15(19-20-21)18-11-16(7-9-22-12-16)13-3-5-14(17)6-4-13/h3-6,10,18H,2,7-9,11-12H2,1H3
• InChIKey: IYDHKDSCGSMCSD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[3-(4-fluorophenyl)oxolan-3-yl]methyl}-1-propyl-1H-1,2,3-triazol-4-amine
• IUPAC传统名: N-{[3-(4-fluorophenyl)oxolan-3-yl]methyl}-1-propyl-1,2,3-triazol-4-amine
• 别名: N-{[3-(4-fluorophenyl)tetrahydro-3-furanyl]methyl}-1-propyl-1H-1,2,3-triazol-4-amine

理论计算性质

JChem

• Acid pKa: 16.578854
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.7544281
• LogD (pH = 7.4): 2.7544284
• Log P: 2.7544284
• 摩尔折射率: 96.3463 cm^3
• 极化性: 31.216007 Å^3
• 极化表面积: 51.97 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.03
• LOG S: -3.15
• 极化表面积: 51.97 Å^2
• 可自由旋转的化学键: 6