4-{1-[(4-fluorophenyl)methyl]-5-(oxolan-3-ylmethyl)-1H-1,2,4-triazol-3-yl}pyridine

• ChemBase编号: 779077
• 分子式: C19H19FN4O
• 平均质量: 338.3787632
• 单一同位素质量: 338.15428947
• SMILES: n1c(nn(c1CC1COCC1)Cc1ccc(F)cc1)c1ccncc1
• Canonical SMILES: Fc1ccc(cc1)Cn1nc(nc1CC1COCC1)c1ccncc1
• InChI: InChI=1S/C19H19FN4O/c20-17-3-1-14(2-4-17)12-24-18(11-15-7-10-25-13-15)22-19(23-24)16-5-8-21-9-6-16/h1-6,8-9,15H,7,10-13H2
• InChIKey: NHKBPTOICNFSJV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{1-[(4-fluorophenyl)methyl]-5-(oxolan-3-ylmethyl)-1H-1,2,4-triazol-3-yl}pyridine
• IUPAC传统名: 4-{1-[(4-fluorophenyl)methyl]-5-(oxolan-3-ylmethyl)-1,2,4-triazol-3-yl}pyridine
• 别名: 4-[1-(4-fluorobenzyl)-5-(tetrahydrofuran-3-ylmethyl)-1H-1,2,4-triazol-3-yl]pyridine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.0227606
• LogD (pH = 7.4): 3.0240185
• Log P: 3.0240345
• 摩尔折射率: 115.3072 cm^3
• 极化性: 35.732838 Å^3
• 极化表面积: 52.83 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: 0
• Log P: 2.4
• LOG S: -3.72
• 极化表面积: 52.83 Å^2
• 可自由旋转的化学键: 5