3-(5-{5H,6H,7H,8H-imidazo[1,5-a]pyrazin-7-ylmethyl}thiophen-3-yl)prop-2-yn-1-ol

• ChemBase编号: 819472
• 分子式: C14H15N3OS
• 平均质量: 273.3534
• 单一同位素质量: 273.09358312
• SMILES: c12n(cnc2)CCN(C1)Cc1scc(C#CCO)c1
• Canonical SMILES: OCC#Cc1csc(c1)CN1CCn2c(C1)cnc2
• InChI: InChI=1S/C14H15N3OS/c18-5-1-2-12-6-14(19-10-12)9-16-3-4-17-11-15-7-13(17)8-16/h6-7,10-11,18H,3-5,8-9H2
• InChIKey: HUADPWNIXPNJFN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(5-{5H,6H,7H,8H-imidazo[1,5-a]pyrazin-7-ylmethyl}thiophen-3-yl)prop-2-yn-1-ol
• IUPAC传统名: 3-(5-{5H,6H,8H-imidazo[1,5-a]pyrazin-7-ylmethyl}thiophen-3-yl)prop-2-yn-1-ol
• 别名: 3-[5-(5,6-dihydroimidazo[1,5-a]pyrazin-7(8H)-ylmethyl)-3-thienyl]prop-2-yn-1-ol

理论计算性质

JChem

• Acid pKa: 14.091495
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.22253497
• LogD (pH = 7.4): 1.0436369
• Log P: 1.1121736
• 摩尔折射率: 74.311 cm^3
• 极化性: 28.51092 Å^3
• 极化表面积: 41.29 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: 3
• 质子供体: 1
• Log P: 0.41
• LOG S: -0.54
• 极化表面积: 41.29 Å^2
• 可自由旋转的化学键: 4