N-[2-(6-oxo-3-phenyl-1,4,5,6-tetrahydropyridazin-1-yl)ethyl]-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxamide

• ChemBase编号: 392366
• 分子式: C19H22N6O2
• 平均质量: 366.41698
• 单一同位素质量: 366.18042397
• SMILES: c1(nn2c(c1)CNCC2)C(=O)NCCN1N=C(CCC1=O)c1ccccc1
• Canonical SMILES: O=C1CCC(=NN1CCNC(=O)c1nn2c(c1)CNCC2)c1ccccc1
• InChI: InChI=1S/C19H22N6O2/c26-18-7-6-16(14-4-2-1-3-5-14)22-25(18)11-9-21-19(27)17-12-15-13-20-8-10-24(15)23-17/h1-5,12,20H,6-11,13H2,(H,21,27)
• InChIKey: CYADPSZOSWTUNS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(6-oxo-3-phenyl-1,4,5,6-tetrahydropyridazin-1-yl)ethyl]-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxamide
• IUPAC传统名: N-[2-(6-oxo-3-phenyl-4,5-dihydropyridazin-1-yl)ethyl]-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxamide
• 别名: N-[2-(6-oxo-3-phenyl-5,6-dihydropyridazin-1(4H)-yl)ethyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 14.045324
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.486658
• LogD (pH = 7.4): 0.004985437
• Log P: 0.22256263
• 摩尔折射率: 112.2821 cm^3
• 极化性: 38.08128 Å^3
• 极化表面积: 91.62 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: 5
• 质子供体: 2
• Log P: 0.18
• LOG S: -3.34
• 极化表面积: 91.62 Å^2
• 可自由旋转的化学键: 5