1-(3,4-dihydro-2H-1-benzopyran-6-ylmethyl)-4-(1H-imidazol-2-yl)-1H-1,2,3-triazole

• ChemBase编号: 637868
• 分子式: C15H15N5O
• 平均质量: 281.3125
• 单一同位素质量: 281.12766013
• SMILES: c1(nnn(c1)Cc1cc2c(OCCC2)cc1)c1ncc[nH]1
• Canonical SMILES: C1COc2c(C1)cc(cc2)Cn1nnc(c1)c1ncc[nH]1
• InChI: InChI=1S/C15H15N5O/c1-2-12-8-11(3-4-14(12)21-7-1)9-20-10-13(18-19-20)15-16-5-6-17-15/h3-6,8,10H,1-2,7,9H2,(H,16,17)
• InChIKey: JYOCTTCQPQVYAB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3,4-dihydro-2H-1-benzopyran-6-ylmethyl)-4-(1H-imidazol-2-yl)-1H-1,2,3-triazole
• IUPAC传统名: 1-(3,4-dihydro-2H-1-benzopyran-6-ylmethyl)-4-(1H-imidazol-2-yl)-1,2,3-triazole
• 别名: 1-(3,4-dihydro-2H-chromen-6-ylmethyl)-4-(1H-imidazol-2-yl)-1H-1,2,3-triazole

理论计算性质

JChem

• Acid pKa: 10.963643
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.2730541
• LogD (pH = 7.4): 2.362232
• Log P: 2.3636396
• 摩尔折射率: 99.9892 cm^3
• 极化性: 30.104597 Å^3
• 极化表面积: 68.62 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.69
• LOG S: -2.69
• 极化表面积: 68.62 Å^2
• 可自由旋转的化学键: 3