1-{[5-(3-cyclopropyl-1H-pyrazole-5-carbonyl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl]methyl}-4,4-difluoropiperidine

• ChemBase编号: 511776
• 分子式: C19H24F2N6O
• 平均质量: 390.4302664
• 单一同位素质量: 390.19796586
• SMILES: c1(C(=O)N2Cc3n(nc(c3)CN3CCC(CC3)(F)F)CC2)cc(n[nH]1)C1CC1
• Canonical SMILES: O=C(c1[nH]nc(c1)C1CC1)N1CCn2c(C1)cc(n2)CN1CCC(CC1)(F)F
• InChI: InChI=1S/C19H24F2N6O/c20-19(21)3-5-25(6-4-19)11-14-9-15-12-26(7-8-27(15)24-14)18(28)17-10-16(22-23-17)13-1-2-13/h9-10,13H,1-8,11-12H2,(H,22,23)
• InChIKey: TVGWYCQAXCNNGL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[5-(3-cyclopropyl-1H-pyrazole-5-carbonyl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl]methyl}-4,4-difluoropiperidine
• IUPAC传统名: 1-{[5-(5-cyclopropyl-2H-pyrazole-3-carbonyl)-4H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl]methyl}-4,4-difluoropiperidine
• 别名: 5-[(3-cyclopropyl-1H-pyrazol-5-yl)carbonyl]-2-[(4,4-difluoro-1-piperidinyl)methyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine

理论计算性质

JChem

• Acid pKa: 9.67991
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.3680244
• LogD (pH = 7.4): 1.3472942
• Log P: 1.3999918
• 摩尔折射率: 111.533 cm^3
• 极化性: 37.270477 Å^3
• 极化表面积: 70.05 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: -1.72
• LOG S: -1.89
• 极化表面积: 70.05 Å^2
• 可自由旋转的化学键: 4