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

• ChemBase编号: 667405
• 分子式: C19H19N3O2S
• 平均质量: 353.43806
• 单一同位素质量: 353.11979786
• SMILES: c12C(N(Cc3scc(C#CCO)c3)CCc1[nH]cn2)c1oc(cc1)C
• Canonical SMILES: OCC#Cc1csc(c1)CN1CCc2c(C1c1ccc(o1)C)nc[nH]2
• InChI: InChI=1S/C19H19N3O2S/c1-13-4-5-17(24-13)19-18-16(20-12-21-18)6-7-22(19)10-15-9-14(11-25-15)3-2-8-23/h4-5,9,11-12,19,23H,6-8,10H2,1H3,(H,20,21)
• InChIKey: CJRWKIQGBDZUDO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.885486
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.097868
• LogD (pH = 7.4): 2.0780542
• Log P: 2.1489186
• 摩尔折射率: 96.1796 cm^3
• 极化性: 36.739056 Å^3
• 极化表面积: 65.29 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: 2
• Log P: 1.63
• LOG S: -3.17
• 极化表面积: 65.29 Å^2
• 可自由旋转的化学键: 5