2-[2-(phenylcarbamoyl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-5-yl]pyridine-3-carboxamide

• ChemBase编号: 757482
• 分子式: C19H18N6O2
• 平均质量: 362.38522
• 单一同位素质量: 362.14912385
• SMILES: c1(nn2c(c1)CN(c1c(C(=O)N)cccn1)CC2)C(=O)Nc1ccccc1
• Canonical SMILES: O=C(c1cc2n(n1)CCN(C2)c1ncccc1C(=O)N)Nc1ccccc1
• InChI: InChI=1S/C19H18N6O2/c20-17(26)15-7-4-8-21-18(15)24-9-10-25-14(12-24)11-16(23-25)19(27)22-13-5-2-1-3-6-13/h1-8,11H,9-10,12H2,(H2,20,26)(H,22,27)
• InChIKey: IVEWZCZGURZJMW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-(phenylcarbamoyl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-5-yl]pyridine-3-carboxamide
• IUPAC传统名: 2-[2-(phenylcarbamoyl)-4H,6H,7H-pyrazolo[1,5-a]pyrazin-5-yl]pyridine-3-carboxamide
• 别名: 5-[3-(aminocarbonyl)pyridin-2-yl]-N-phenyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 12.521035
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.5583814
• LogD (pH = 7.4): 1.6853503
• Log P: 1.6872596
• 摩尔折射率: 114.3076 cm^3
• 极化性: 37.1671 Å^3
• 极化表面积: 106.14 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: 2
• Log P: 1.5
• LOG S: -3.12
• 极化表面积: 106.14 Å^2
• 可自由旋转的化学键: 4