1-(3-fluorophenyl)-3-(2-methyl-1,3-thiazol-4-yl)-5-[(oxolan-2-ylmethoxy)methyl]-1H-1,2,4-triazole

• ChemBase编号: 542938
• 分子式: C18H19FN4O2S
• 平均质量: 374.4324632
• 单一同位素质量: 374.12127509
• SMILES: c1(nn(c(n1)COCC1OCCC1)c1cc(F)ccc1)c1nc(sc1)C
• Canonical SMILES: Fc1cccc(c1)n1nc(nc1COCC1CCCO1)c1csc(n1)C
• InChI: InChI=1S/C18H19FN4O2S/c1-12-20-16(11-26-12)18-21-17(10-24-9-15-6-3-7-25-15)23(22-18)14-5-2-4-13(19)8-14/h2,4-5,8,11,15H,3,6-7,9-10H2,1H3
• InChIKey: NKCZTTGBWVNHNX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-fluorophenyl)-3-(2-methyl-1,3-thiazol-4-yl)-5-[(oxolan-2-ylmethoxy)methyl]-1H-1,2,4-triazole
• IUPAC传统名: 1-(3-fluorophenyl)-3-(2-methyl-1,3-thiazol-4-yl)-5-[(oxolan-2-ylmethoxy)methyl]-1,2,4-triazole
• 别名: 1-(3-fluorophenyl)-3-(2-methyl-1,3-thiazol-4-yl)-5-[(tetrahydrofuran-2-ylmethoxy)methyl]-1H-1,2,4-triazole

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.3014464
• LogD (pH = 7.4): 3.3014853
• Log P: 3.3014858
• 摩尔折射率: 107.6472 cm^3
• 极化性: 37.755524 Å^3
• 极化表面积: 62.06 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: 5
• 质子供体: 0
• Log P: 2.97
• LOG S: -4.47
• 极化表面积: 62.06 Å^2
• 可自由旋转的化学键: 6