5-[1-butyl-3-(oxolan-3-yl)-1H-1,2,4-triazol-5-yl]-2-methyl-1H-1,3-benzodiazole

• ChemBase编号: 477018
• 分子式: C18H23N5O
• 平均质量: 325.40812
• 单一同位素质量: 325.19026038
• SMILES: n1c(n(nc1C1COCC1)CCCC)c1cc2nc([nH]c2cc1)C
• Canonical SMILES: CCCCn1nc(nc1c1ccc2c(c1)nc([nH]2)C)C1COCC1
• InChI: InChI=1S/C18H23N5O/c1-3-4-8-23-18(21-17(22-23)14-7-9-24-11-14)13-5-6-15-16(10-13)20-12(2)19-15/h5-6,10,14H,3-4,7-9,11H2,1-2H3,(H,19,20)
• InChIKey: OLCLTFNMYJVTNJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[1-butyl-3-(oxolan-3-yl)-1H-1,2,4-triazol-5-yl]-2-methyl-1H-1,3-benzodiazole
• IUPAC传统名: 5-[2-butyl-5-(oxolan-3-yl)-1,2,4-triazol-3-yl]-2-methyl-1H-1,3-benzodiazole
• 别名: 5-[1-butyl-3-(tetrahydrofuran-3-yl)-1H-1,2,4-triazol-5-yl]-2-methyl-1H-benzimidazole

理论计算性质

JChem

• Acid pKa: 12.335866
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.4371507
• LogD (pH = 7.4): 3.0446985
• Log P: 3.064171
• 摩尔折射率: 115.082 cm^3
• 极化性: 37.143894 Å^3
• 极化表面积: 68.62 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: 2.56
• LOG S: -3.76
• 极化表面积: 68.62 Å^2
• 可自由旋转的化学键: 5