N-cyclopropyl-5-[4-(trifluoromethyl)pyrimidin-2-yl]-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxamide

• ChemBase编号: 620671
• 分子式: C15H15F3N6O
• 平均质量: 352.3144096
• 单一同位素质量: 352.12594379
• SMILES: c1(nn2c(c1)CN(c1nc(C(F)(F)F)ccn1)CC2)C(=O)NC1CC1
• Canonical SMILES: O=C(c1nn2c(c1)CN(CC2)c1nccc(n1)C(F)(F)F)NC1CC1
• InChI: InChI=1S/C15H15F3N6O/c16-15(17,18)12-3-4-19-14(21-12)23-5-6-24-10(8-23)7-11(22-24)13(25)20-9-1-2-9/h3-4,7,9H,1-2,5-6,8H2,(H,20,25)
• InChIKey: GCSBBFKRFUWNQP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-5-[4-(trifluoromethyl)pyrimidin-2-yl]-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxamide
• IUPAC传统名: N-cyclopropyl-5-[4-(trifluoromethyl)pyrimidin-2-yl]-4H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxamide
• 别名: N-cyclopropyl-5-[4-(trifluoromethyl)pyrimidin-2-yl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 14.166539
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.9263818
• LogD (pH = 7.4): 1.9267993
• Log P: 1.9268048
• 摩尔折射率: 94.9374 cm^3
• 极化性: 29.774044 Å^3
• 极化表面积: 75.94 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: 1.09
• LOG S: -2.7
• 极化表面积: 75.94 Å^2
• 可自由旋转的化学键: 3