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

• ChemBase编号: 832931
• 分子式: C20H19N7O2
• 平均质量: 389.41056
• 单一同位素质量: 389.16002288
• SMILES: c1(nn2c(c1)CN(Cc1c3c(non3)ccc1)CC2)C(=O)NCc1ncccc1
• Canonical SMILES: O=C(c1cc2n(n1)CCN(C2)Cc1cccc2c1non2)NCc1ccccn1
• InChI: InChI=1S/C20H19N7O2/c28-20(22-11-15-5-1-2-7-21-15)18-10-16-13-26(8-9-27(16)23-18)12-14-4-3-6-17-19(14)25-29-24-17/h1-7,10H,8-9,11-13H2,(H,22,28)
• InChIKey: MDZABZYTLMVUMP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.902651
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.8032265
• LogD (pH = 7.4): 1.2057145
• Log P: 1.2139139
• 摩尔折射率: 117.6386 cm^3
• 极化性: 40.83751 Å^3
• 极化表面积: 101.97 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: 7
• 质子供体: 1
• Log P: 1.39
• LOG S: -1.92
• 极化表面积: 101.97 Å^2
• 可自由旋转的化学键: 5