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

• ChemBase编号: 692695
• 分子式: C17H22N6O3
• 平均质量: 358.39498
• 单一同位素质量: 358.17533859
• SMILES: c1(nn2c(c1)CN(C(=O)c1c(nccc1)O)CC2)C(=O)NCCN(C)C
• Canonical SMILES: CN(CCNC(=O)c1nn2c(c1)CN(CC2)C(=O)c1cccnc1O)C
• InChI: InChI=1S/C17H22N6O3/c1-21(2)7-6-19-16(25)14-10-12-11-22(8-9-23(12)20-14)17(26)13-4-3-5-18-15(13)24/h3-5,10H,6-9,11H2,1-2H3,(H,18,24)(H,19,25)
• InChIKey: UTNZHGKJTZFARH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.0249815
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -2.5128005
• LogD (pH = 7.4): -0.76494616
• Log P: 0.21420164
• 摩尔折射率: 108.114 cm^3
• 极化性: 35.878765 Å^3
• 极化表面积: 103.59 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: 2
• Log P: 0.09
• LOG S: -3.2
• 极化表面积: 103.59 Å^2
• 可自由旋转的化学键: 5