3-(5-{[4-(3-hydroxyprop-1-yn-1-yl)thiophen-2-yl]methyl}-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-4-yl)phenol

• ChemBase编号: 337914
• 分子式: C20H19N3O2S
• 平均质量: 365.44876
• 单一同位素质量: 365.11979786
• SMILES: c12C(N(Cc3scc(C#CCO)c3)CCc1[nH]cn2)c1cc(O)ccc1
• Canonical SMILES: OCC#Cc1csc(c1)CN1CCc2c(C1c1cccc(c1)O)nc[nH]2
• InChI: InChI=1S/C20H19N3O2S/c24-8-2-3-14-9-17(26-12-14)11-23-7-6-18-19(22-13-21-18)20(23)15-4-1-5-16(25)10-15/h1,4-5,9-10,12-13,20,24-25H,6-8,11H2,(H,21,22)
• InChIKey: UZEHOOKGQOSRFJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(5-{[4-(3-hydroxyprop-1-yn-1-yl)thiophen-2-yl]methyl}-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-4-yl)phenol
• IUPAC传统名: 3-(5-{[4-(3-hydroxyprop-1-yn-1-yl)thiophen-2-yl]methyl}-1H,4H,6H,7H-imidazo[4,5-c]pyridin-4-yl)phenol
• 别名: 3-(5-{[4-(3-hydroxyprop-1-yn-1-yl)-2-thienyl]methyl}-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridin-4-yl)phenol

理论计算性质

JChem

• Acid pKa: 9.385828
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 1.6031033
• LogD (pH = 7.4): 2.5165002
• Log P: 2.5855453
• 摩尔折射率: 100.6199 cm^3
• 极化性: 38.700207 Å^3
• 极化表面积: 72.38 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: 3
• Log P: 1.29
• LOG S: -2.39
• 极化表面积: 72.38 Å^2
• 可自由旋转的化学键: 5