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

• ChemBase编号: 460611
• 分子式: C18H18N6O3S
• 平均质量: 398.43892
• 单一同位素质量: 398.11610947
• SMILES: S(=O)(=O)(N1Cc2n(nc(c2)C(=O)NCc2ncccc2)CC1)c1cnccc1
• Canonical SMILES: O=C(c1cc2n(n1)CCN(C2)S(=O)(=O)c1cccnc1)NCc1ccccn1
• InChI: InChI=1S/C18H18N6O3S/c25-18(21-11-14-4-1-2-7-20-14)17-10-15-13-23(8-9-24(15)22-17)28(26,27)16-5-3-6-19-12-16/h1-7,10,12H,8-9,11,13H2,(H,21,25)
• InChIKey: GCBDNBATWMXKJD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.898482
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.2597795
• LogD (pH = 7.4): -0.24202666
• Log P: -0.2417951
• 摩尔折射率: 112.8135 cm^3
• 极化性: 39.354244 Å^3
• 极化表面积: 110.08 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: 6
• 质子供体: 1
• Log P: -0.2
• LOG S: -1.95
• 极化表面积: 110.08 Å^2
• 可自由旋转的化学键: 4