5-(oxane-2-carbonyl)-N-(pyridin-2-ylmethyl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxamide

• ChemBase编号: 613957
• 分子式: C19H23N5O3
• 平均质量: 369.41762
• 单一同位素质量: 369.18008962
• SMILES: c1(nn2c(c1)CN(C(=O)C1OCCCC1)CC2)C(=O)NCc1ncccc1
• Canonical SMILES: O=C(N1CCn2c(C1)cc(n2)C(=O)NCc1ccccn1)C1CCCCO1
• InChI: InChI=1S/C19H23N5O3/c25-18(21-12-14-5-1-3-7-20-14)16-11-15-13-23(8-9-24(15)22-16)19(26)17-6-2-4-10-27-17/h1,3,5,7,11,17H,2,4,6,8-10,12-13H2,(H,21,25)
• InChIKey: PEYXMQBRDQEVLD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(oxane-2-carbonyl)-N-(pyridin-2-ylmethyl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxamide
• IUPAC传统名: 5-(oxane-2-carbonyl)-N-(pyridin-2-ylmethyl)-4H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxamide
• 别名: N-(pyridin-2-ylmethyl)-5-(tetrahydro-2H-pyran-2-ylcarbonyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 13.901246
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.23654369
• LogD (pH = 7.4): 0.2542819
• Log P: 0.2545133
• 摩尔折射率: 109.5611 cm^3
• 极化性: 37.580715 Å^3
• 极化表面积: 89.35 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: 5
• 质子供体: 1
• Log P: -1.4
• LOG S: -0.71
• 极化表面积: 89.35 Å^2
• 可自由旋转的化学键: 4