3-{5-[1-(3,4-dihydro-2H-1-benzopyran-6-ylmethyl)-1H-1,2,3-triazol-4-yl]thiophen-2-yl}prop-2-yn-1-ol

• ChemBase编号: 465991
• 分子式: C19H17N3O2S
• 平均质量: 351.42218
• 单一同位素质量: 351.1041478
• SMILES: c1(nnn(c1)Cc1cc2c(OCCC2)cc1)c1sc(C#CCO)cc1
• Canonical SMILES: OCC#Cc1ccc(s1)c1nnn(c1)Cc1ccc2c(c1)CCCO2
• InChI: InChI=1S/C19H17N3O2S/c23-9-1-4-16-6-8-19(25-16)17-13-22(21-20-17)12-14-5-7-18-15(11-14)3-2-10-24-18/h5-8,11,13,23H,2-3,9-10,12H2
• InChIKey: GLCAVZABDFJOPF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{5-[1-(3,4-dihydro-2H-1-benzopyran-6-ylmethyl)-1H-1,2,3-triazol-4-yl]thiophen-2-yl}prop-2-yn-1-ol
• IUPAC传统名: 3-{5-[1-(3,4-dihydro-2H-1-benzopyran-6-ylmethyl)-1,2,3-triazol-4-yl]thiophen-2-yl}prop-2-yn-1-ol
• 别名: 3-{5-[1-(3,4-dihydro-2H-chromen-6-ylmethyl)-1H-1,2,3-triazol-4-yl]-2-thienyl}prop-2-yn-1-ol

理论计算性质

JChem

• Acid pKa: 14.003299
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.720646
• LogD (pH = 7.4): 3.7206464
• Log P: 3.7206464
• 摩尔折射率: 106.1908 cm^3
• 极化性: 37.671513 Å^3
• 极化表面积: 60.17 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: 3.72
• LOG S: -4.94
• 极化表面积: 60.17 Å^2
• 可自由旋转的化学键: 5