5-(3-methylthiophene-2-carbonyl)-N-(pyridin-2-ylmethyl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxamide

• ChemBase编号: 762132
• 分子式: C19H19N5O2S
• 平均质量: 381.45146
• 单一同位素质量: 381.12594587
• SMILES: c1(nn2c(c1)CN(C(=O)c1c(ccs1)C)CC2)C(=O)NCc1ncccc1
• Canonical SMILES: O=C(c1nn2c(c1)CN(CC2)C(=O)c1sccc1C)NCc1ccccn1
• InChI: InChI=1S/C19H19N5O2S/c1-13-5-9-27-17(13)19(26)23-7-8-24-15(12-23)10-16(22-24)18(25)21-11-14-4-2-3-6-20-14/h2-6,9-10H,7-8,11-12H2,1H3,(H,21,25)
• InChIKey: WMCCSPUKZDYTEX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(3-methylthiophene-2-carbonyl)-N-(pyridin-2-ylmethyl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxamide
• IUPAC传统名: 5-(3-methylthiophene-2-carbonyl)-N-(pyridin-2-ylmethyl)-4H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxamide
• 别名: 5-[(3-methyl-2-thienyl)carbonyl]-N-(pyridin-2-ylmethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 13.901216
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.62882
• LogD (pH = 7.4): 1.6465583
• Log P: 1.6467897
• 摩尔折射率: 113.822 cm^3
• 极化性: 38.216503 Å^3
• 极化表面积: 80.12 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: 4
• 质子供体: 1
• Log P: 1.16
• LOG S: -1.67
• 极化表面积: 80.12 Å^2
• 可自由旋转的化学键: 4