N-[2-(dimethylamino)ethyl]-5-(3-methylpyridine-2-carbonyl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxamide

• ChemBase编号: 834800
• 分子式: C18H24N6O2
• 平均质量: 356.42216
• 单一同位素质量: 356.19607404
• SMILES: c1(nn2c(c1)CN(C(=O)c1ncccc1C)CC2)C(=O)NCCN(C)C
• Canonical SMILES: CN(CCNC(=O)c1nn2c(c1)CN(CC2)C(=O)c1ncccc1C)C
• InChI: InChI=1S/C18H24N6O2/c1-13-5-4-6-19-16(13)18(26)23-9-10-24-14(12-23)11-15(21-24)17(25)20-7-8-22(2)3/h4-6,11H,7-10,12H2,1-3H3,(H,20,25)
• InChIKey: ULICJJJIPDFVQF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(dimethylamino)ethyl]-5-(3-methylpyridine-2-carbonyl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxamide
• IUPAC传统名: N-[2-(dimethylamino)ethyl]-5-(3-methylpyridine-2-carbonyl)-4H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxamide
• 别名: N-[2-(dimethylamino)ethyl]-5-[(3-methylpyridin-2-yl)carbonyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 14.044398
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.555343
• LogD (pH = 7.4): -0.8067097
• Log P: 0.33245808
• 摩尔折射率: 110.4888 cm^3
• 极化性: 36.99657 Å^3
• 极化表面积: 83.36 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: 1
• Log P: 0.22
• LOG S: -3.3
• 极化表面积: 83.36 Å^2
• 可自由旋转的化学键: 5