3-[5-({8-fluoro-1H,2H,3H,4H,5H-pyrido[4,3-b]indol-2-yl}methyl)thiophen-2-yl]prop-2-yn-1-ol

• ChemBase编号: 532379
• 分子式: C19H17FN2OS
• 平均质量: 340.4144832
• 单一同位素质量: 340.10456239
• SMILES: c12c([nH]c3c1cc(cc3)F)CCN(C2)Cc1sc(C#CCO)cc1
• Canonical SMILES: OCC#Cc1ccc(s1)CN1CCc2c(C1)c1cc(F)ccc1[nH]2
• InChI: InChI=1S/C19H17FN2OS/c20-13-3-6-18-16(10-13)17-12-22(8-7-19(17)21-18)11-15-5-4-14(24-15)2-1-9-23/h3-6,10,21,23H,7-9,11-12H2
• InChIKey: UQKOUFAEJQEADS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[5-({8-fluoro-1H,2H,3H,4H,5H-pyrido[4,3-b]indol-2-yl}methyl)thiophen-2-yl]prop-2-yn-1-ol
• IUPAC传统名: 3-[5-({8-fluoro-1H,3H,4H,5H-pyrido[4,3-b]indol-2-yl}methyl)thiophen-2-yl]prop-2-yn-1-ol
• 别名: 3-{5-[(8-fluoro-1,3,4,5-tetrahydro-2H-pyrido[4,3-b]indol-2-yl)methyl]-2-thienyl}prop-2-yn-1-ol

理论计算性质

JChem

• Acid pKa: 14.005016
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 2.3049207
• LogD (pH = 7.4): 3.3097596
• Log P: 3.3635828
• 摩尔折射率: 92.9355 cm^3
• 极化性: 36.545353 Å^3
• 极化表面积: 39.26 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: 2
• 质子供体: 2
• Log P: 2.79
• LOG S: -3.06
• 极化表面积: 39.26 Å^2
• 可自由旋转的化学键: 4