5-methyl-N-[2-(morpholin-4-yl)-2-(pyridin-3-yl)ethyl]-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxamide

• ChemBase编号: 318455
• 分子式: C19H26N6O2
• 平均质量: 370.44874
• 单一同位素质量: 370.2117241
• SMILES: c1(nn2c(c1)CN(CC2)C)C(=O)NCC(N1CCOCC1)c1cnccc1
• Canonical SMILES: CN1CCn2c(C1)cc(n2)C(=O)NCC(c1cccnc1)N1CCOCC1
• InChI: InChI=1S/C19H26N6O2/c1-23-5-6-25-16(14-23)11-17(22-25)19(26)21-13-18(15-3-2-4-20-12-15)24-7-9-27-10-8-24/h2-4,11-12,18H,5-10,13-14H2,1H3,(H,21,26)
• InChIKey: MDVUEXUCHPTKFY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methyl-N-[2-(morpholin-4-yl)-2-(pyridin-3-yl)ethyl]-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxamide
• IUPAC传统名: 5-methyl-N-[2-(morpholin-4-yl)-2-(pyridin-3-yl)ethyl]-4H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxamide
• 别名: 5-methyl-N-(2-morpholin-4-yl-2-pyridin-3-ylethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 14.037244
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.78460914
• LogD (pH = 7.4): -0.09683884
• Log P: -0.082142666
• 摩尔折射率: 114.2352 cm^3
• 极化性: 39.305874 Å^3
• 极化表面积: 75.52 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: 6
• 质子供体: 1
• Log P: -0.28
• LOG S: -1.68
• 极化表面积: 75.52 Å^2
• 可自由旋转的化学键: 5