N-phenyl-5-{pyrazolo[1,5-a]pyrimidin-3-ylmethyl}-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxamide

• ChemBase编号: 611209
• 分子式: C20H19N7O
• 平均质量: 373.41116
• 单一同位素质量: 373.16510826
• SMILES: c1(nn2c(c1)CN(Cc1c3n(nc1)cccn3)CC2)C(=O)Nc1ccccc1
• Canonical SMILES: O=C(c1cc2n(n1)CCN(C2)Cc1cnn2c1nccc2)Nc1ccccc1
• InChI: InChI=1S/C20H19N7O/c28-20(23-16-5-2-1-3-6-16)18-11-17-14-25(9-10-26(17)24-18)13-15-12-22-27-8-4-7-21-19(15)27/h1-8,11-12H,9-10,13-14H2,(H,23,28)
• InChIKey: FRHFJBKTASPNSO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.550901
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.8414452
• LogD (pH = 7.4): 1.9709821
• Log P: 1.9729139
• 摩尔折射率: 128.9023 cm^3
• 极化性: 39.492756 Å^3
• 极化表面积: 80.35 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: 5
• 质子供体: 1
• Log P: 1.92
• LOG S: -3.56
• 极化表面积: 80.35 Å^2
• 可自由旋转的化学键: 4