1-{2-benzyl-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-5-yl}-2-[(3-methyl-1H-1,2,4-triazol-5-yl)sulfanyl]ethan-1-one

• ChemBase编号: 754030
• 分子式: C18H20N6OS
• 平均质量: 368.456
• 单一同位素质量: 368.14193029
• SMILES: c12n(nc(c1)Cc1ccccc1)CCN(C2)C(=O)CSc1nc(n[nH]1)C
• Canonical SMILES: O=C(N1CCn2c(C1)cc(n2)Cc1ccccc1)CSc1[nH]nc(n1)C
• InChI: InChI=1S/C18H20N6OS/c1-13-19-18(21-20-13)26-12-17(25)23-7-8-24-16(11-23)10-15(22-24)9-14-5-3-2-4-6-14/h2-6,10H,7-9,11-12H2,1H3,(H,19,20,21)
• InChIKey: OKAOLLOOQHKSTN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-benzyl-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-5-yl}-2-[(3-methyl-1H-1,2,4-triazol-5-yl)sulfanyl]ethan-1-one
• IUPAC传统名: 1-{2-benzyl-4H,6H,7H-pyrazolo[1,5-a]pyrazin-5-yl}-2-[(5-methyl-2H-1,2,4-triazol-3-yl)sulfanyl]ethanone
• 别名: 2-benzyl-5-{[(3-methyl-1H-1,2,4-triazol-5-yl)thio]acetyl}-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine

理论计算性质

JChem

• Acid pKa: 8.308697
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.13079
• LogD (pH = 7.4): 2.082708
• Log P: 2.1317403
• 摩尔折射率: 114.3618 cm^3
• 极化性: 38.54223 Å^3
• 极化表面积: 79.7 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: 1
• Log P: 1.78
• LOG S: -3.41
• 极化表面积: 79.7 Å^2
• 可自由旋转的化学键: 5