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

• ChemBase编号: 626803
• 分子式: C17H24N6O
• 平均质量: 328.41206
• 单一同位素质量: 328.20115942
• SMILES: c1(nn2c(c1)CN(CC2)C)C(=O)NCC(c1ncccc1)N(C)C
• Canonical SMILES: CN1CCn2c(C1)cc(n2)C(=O)NCC(c1ccccn1)N(C)C
• InChI: InChI=1S/C17H24N6O/c1-21(2)16(14-6-4-5-7-18-14)11-19-17(24)15-10-13-12-22(3)8-9-23(13)20-15/h4-7,10,16H,8-9,11-12H2,1-3H3,(H,19,24)
• InChIKey: OQMFOELGSKBHFR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• LogD (pH = 5.5): -1.387508
• LogD (pH = 7.4): 0.2714192
• Log P: 0.3700189
• 摩尔折射率: 104.7136 cm^3
• 极化性: 35.647095 Å^3
• 极化表面积: 66.29 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 14.036462
• 质子受体: 5
• 质子供体: 1

Provided by Chembridge

• Log P: -0.07
• LOG S: -1.54
• 极化表面积: 66.29 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 5
• 质子供体: 1