3-(5-{[4-(4-methyl-1H-imidazol-5-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: 576613
• 分子式: C18H19N5OS
• 平均质量: 353.44136
• 单一同位素质量: 353.13103125
• SMILES: C1(c2c([nH]cn2)CCN1Cc1scc(C#CCO)c1)c1c(nc[nH]1)C
• Canonical SMILES: OCC#Cc1csc(c1)CN1CCc2c(C1c1[nH]cnc1C)nc[nH]2
• InChI: InChI=1S/C18H19N5OS/c1-12-16(21-10-19-12)18-17-15(20-11-22-17)4-5-23(18)8-14-7-13(9-25-14)3-2-6-24/h7,9-11,18,24H,4-6,8H2,1H3,(H,19,21)(H,20,22)
• InChIKey: ITOMCBXCDQUDKA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(5-{[4-(4-methyl-1H-imidazol-5-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-methyl-3H-imidazol-4-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-(4-methyl-1H-imidazol-5-yl)-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: 12.847475
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -0.6964215
• LogD (pH = 7.4): 0.73381954
• Log P: 0.822012
• 摩尔折射率: 96.0628 cm^3
• 极化性: 36.69127 Å^3
• 极化表面积: 80.83 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: 0.09
• LOG S: -2.16
• 极化表面积: 80.83 Å^2
• 可自由旋转的化学键: 5