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

• ChemBase编号: 469568
• 分子式: C18H21N5O4
• 平均质量: 371.39044
• 单一同位素质量: 371.15935418
• SMILES: c1(nn2c(c1)CN(C(=O)C1OCCOC1)CC2)C(=O)NCc1ncccc1
• Canonical SMILES: O=C(N1CCn2c(C1)cc(n2)C(=O)NCc1ccccn1)C1COCCO1
• InChI: InChI=1S/C18H21N5O4/c24-17(20-10-13-3-1-2-4-19-13)15-9-14-11-22(5-6-23(14)21-15)18(25)16-12-26-7-8-27-16/h1-4,9,16H,5-8,10-12H2,(H,20,24)
• InChIKey: NZULFDBOCOYQTH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.898136
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.8323229
• LogD (pH = 7.4): -0.8145847
• Log P: -0.8143533
• 摩尔折射率: 106.4936 cm^3
• 极化性: 36.481907 Å^3
• 极化表面积: 98.58 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: 6
• 质子供体: 1
• Log P: -1.92
• LOG S: -0.28
• 极化表面积: 98.58 Å^2
• 可自由旋转的化学键: 4