1-{1-methyl-1H,2H,3H,4H-pyrrolo[1,2-a]pyrazin-2-yl}-2-[3-(pyridin-3-yl)-1H-1,2,4-triazol-5-yl]ethan-1-one

• ChemBase编号: 484876
• 分子式: C17H18N6O
• 平均质量: 322.36442
• 单一同位素质量: 322.15420923
• SMILES: N1(C(=O)Cc2nc(n[nH]2)c2cnccc2)C(c2n(ccc2)CC1)C
• Canonical SMILES: O=C(N1CCn2c(C1C)ccc2)Cc1[nH]nc(n1)c1cccnc1
• InChI: InChI=1S/C17H18N6O/c1-12-14-5-3-7-22(14)8-9-23(12)16(24)10-15-19-17(21-20-15)13-4-2-6-18-11-13/h2-7,11-12H,8-10H2,1H3,(H,19,20,21)
• InChIKey: BFAMBTNGXKVHKZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{1-methyl-1H,2H,3H,4H-pyrrolo[1,2-a]pyrazin-2-yl}-2-[3-(pyridin-3-yl)-1H-1,2,4-triazol-5-yl]ethan-1-one
• IUPAC传统名: 1-{1-methyl-1H,3H,4H-pyrrolo[1,2-a]pyrazin-2-yl}-2-[5-(pyridin-3-yl)-2H-1,2,4-triazol-3-yl]ethanone
• 别名: 1-methyl-2-[(3-pyridin-3-yl-1H-1,2,4-triazol-5-yl)acetyl]-1,2,3,4-tetrahydropyrrolo[1,2-a]pyrazine

理论计算性质

JChem

• Acid pKa: 7.591037
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.5665789
• LogD (pH = 7.4): 1.368544
• Log P: 1.5767899
• 摩尔折射率: 101.1695 cm^3
• 极化性: 34.46221 Å^3
• 极化表面积: 79.7 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.41
• LOG S: -3.61
• 极化表面积: 79.7 Å^2
• 可自由旋转的化学键: 3