5-methyl-N-{2-[(1-methyl-1H-imidazol-2-yl)sulfanyl]ethyl}-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxamide

• ChemBase编号: 319333
• 分子式: C14H20N6OS
• 平均质量: 320.4132
• 单一同位素质量: 320.14193029
• SMILES: c1(nn2c(c1)CN(CC2)C)C(=O)NCCSc1n(ccn1)C
• Canonical SMILES: CN1CCn2c(C1)cc(n2)C(=O)NCCSc1nccn1C
• InChI: InChI=1S/C14H20N6OS/c1-18-6-7-20-11(10-18)9-12(17-20)13(21)15-4-8-22-14-16-3-5-19(14)2/h3,5,9H,4,6-8,10H2,1-2H3,(H,15,21)
• InChIKey: UWVAHVCXEXNFFD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methyl-N-{2-[(1-methyl-1H-imidazol-2-yl)sulfanyl]ethyl}-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxamide
• IUPAC传统名: 5-methyl-N-{2-[(1-methylimidazol-2-yl)sulfanyl]ethyl}-4H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxamide
• 别名: 5-methyl-N-{2-[(1-methyl-1H-imidazol-2-yl)thio]ethyl}-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 14.051967
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.15515572
• LogD (pH = 7.4): 0.49674132
• Log P: 0.5108541
• 摩尔折射率: 99.3916 cm^3
• 极化性: 33.009747 Å^3
• 极化表面积: 67.98 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: 0.28
• LOG S: -3.08
• 极化表面积: 67.98 Å^2
• 可自由旋转的化学键: 5