3-cyclopropyl-5-[(2-phenyl-1,3-thiazol-4-yl)methyl]-1H-1,2,4-triazole

• ChemBase编号: 411766
• 分子式: C15H14N4S
• 平均质量: 282.36346
• 单一同位素质量: 282.09391747
• SMILES: n1c(n[nH]c1Cc1nc(sc1)c1ccccc1)C1CC1
• Canonical SMILES: c1ccc(cc1)c1scc(n1)Cc1[nH]nc(n1)C1CC1
• InChI: InChI=1S/C15H14N4S/c1-2-4-11(5-3-1)15-16-12(9-20-15)8-13-17-14(19-18-13)10-6-7-10/h1-5,9-10H,6-8H2,(H,17,18,19)
• InChIKey: FSJNAEUIUQPFPQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.043868
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.901001
• LogD (pH = 7.4): 3.89204
• Log P: 3.9015183
• 摩尔折射率: 90.0437 cm^3
• 极化性: 30.36988 Å^3
• 极化表面积: 54.46 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.3
• LOG S: -3.22
• 极化表面积: 54.46 Å^2
• 可自由旋转的化学键: 4