4,4-difluoro-1-{[5-(thiophene-2-carbonyl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl]methyl}piperidine

• ChemBase编号: 491532
• 分子式: C17H20F2N4OS
• 平均质量: 366.4287064
• 单一同位素质量: 366.13258872
• SMILES: c12n(nc(c1)CN1CCC(CC1)(F)F)CCN(C(=O)c1sccc1)C2
• Canonical SMILES: O=C(c1cccs1)N1CCn2c(C1)cc(n2)CN1CCC(CC1)(F)F
• InChI: InChI=1S/C17H20F2N4OS/c18-17(19)3-5-21(6-4-17)11-13-10-14-12-22(7-8-23(14)20-13)16(24)15-2-1-9-25-15/h1-2,9-10H,3-8,11-12H2
• InChIKey: ANHGPKCNQPQISG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4,4-difluoro-1-{[5-(thiophene-2-carbonyl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl]methyl}piperidine
• IUPAC传统名: 4,4-difluoro-1-{[5-(thiophene-2-carbonyl)-4H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl]methyl}piperidine
• 别名: 2-[(4,4-difluoro-1-piperidinyl)methyl]-5-(2-thienylcarbonyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.1456677
• LogD (pH = 7.4): 2.1270418
• Log P: 2.1775217
• 摩尔折射率: 102.8673 cm^3
• 极化性: 34.41667 Å^3
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: -0.36
• LOG S: -2.87
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 3