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

• ChemBase编号: 650638
• 分子式: C19H17N3O2S
• 平均质量: 351.42218
• 单一同位素质量: 351.1041478
• SMILES: c1(nnn(c1)CC1c2c(CCO1)cccc2)c1scc(c1)C#CCO
• Canonical SMILES: OCC#Cc1csc(c1)c1nnn(c1)CC1OCCc2c1cccc2
• InChI: InChI=1S/C19H17N3O2S/c23-8-3-4-14-10-19(25-13-14)17-11-22(21-20-17)12-18-16-6-2-1-5-15(16)7-9-24-18/h1-2,5-6,10-11,13,18,23H,7-9,12H2
• InChIKey: AICLUDBNOANCRH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.088978
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.3141005
• LogD (pH = 7.4): 3.314101
• Log P: 3.3141012
• 摩尔折射率: 106.0562 cm^3
• 极化性: 37.674583 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: 2.99
• LOG S: -4.32
• 极化表面积: 60.17 Å^2
• 可自由旋转的化学键: 5