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

• ChemBase编号: 626756
• 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)C1CCOCC1)CC2)C(=O)NCc1ncccc1
• Canonical SMILES: O=C(N1CCn2c(C1)cc(n2)C(=O)NCc1ccccn1)C1CCOCC1
• InChI: InChI=1S/C19H23N5O3/c25-18(21-12-15-3-1-2-6-20-15)17-11-16-13-23(7-8-24(16)22-17)19(26)14-4-9-27-10-5-14/h1-3,6,11,14H,4-5,7-10,12-13H2,(H,21,25)
• InChIKey: JVLGNMMYCIWMMS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.901251
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.23065168
• LogD (pH = 7.4): -0.21291317
• Log P: -0.21268179
• 摩尔折射率: 109.9711 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: -1.54
• LOG S: -0.59
• 极化表面积: 89.35 Å^2
• 可自由旋转的化学键: 4