2-(3-oxo-2,3-dihydro-1H-indazol-2-yl)-N-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-ylmethyl}acetamide

• ChemBase编号: 411354
• 分子式: C16H18N6O2
• 平均质量: 326.35312
• 单一同位素质量: 326.14912385
• SMILES: n1(c(=O)c2c([nH]1)cccc2)CC(=O)NCc1nn2c(c1)CNCC2
• Canonical SMILES: O=C(Cn1[nH]c2c(c1=O)cccc2)NCc1nn2c(c1)CNCC2
• InChI: InChI=1S/C16H18N6O2/c23-15(10-22-16(24)13-3-1-2-4-14(13)20-22)18-8-11-7-12-9-17-5-6-21(12)19-11/h1-4,7,17,20H,5-6,8-10H2,(H,18,23)
• InChIKey: QMGHQVUMAGGBPF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-oxo-2,3-dihydro-1H-indazol-2-yl)-N-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-ylmethyl}acetamide
• IUPAC传统名: 2-(3-oxo-1H-indazol-2-yl)-N-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-ylmethyl}acetamide
• 别名: 2-(3-oxo-1,3-dihydro-2H-indazol-2-yl)-N-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-ylmethyl)acetamide

理论计算性质

JChem

• Acid pKa: 10.050915
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -1.833205
• LogD (pH = 7.4): -0.16567722
• Log P: 0.26186627
• 摩尔折射率: 100.6095 cm^3
• 极化性: 32.984173 Å^3
• 极化表面积: 91.29 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: 4
• 质子供体: 3
• Log P: -1.29
• LOG S: -1.79
• 极化表面积: 96.74 Å^2
• 可自由旋转的化学键: 4