N-{[5-(2-methylpropyl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl]methyl}-4-(trifluoromethyl)benzamide

• ChemBase编号: 750889
• 分子式: C19H23F3N4O
• 平均质量: 380.4073296
• 单一同位素质量: 380.18239604
• SMILES: n12c(cc(n1)CNC(=O)c1ccc(C(F)(F)F)cc1)CN(CC2)CC(C)C
• Canonical SMILES: CC(CN1CCn2c(C1)cc(n2)CNC(=O)c1ccc(cc1)C(F)(F)F)C
• InChI: InChI=1S/C19H23F3N4O/c1-13(2)11-25-7-8-26-17(12-25)9-16(24-26)10-23-18(27)14-3-5-15(6-4-14)19(20,21)22/h3-6,9,13H,7-8,10-12H2,1-2H3,(H,23,27)
• InChIKey: HNKLZZFFMRWJNP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[5-(2-methylpropyl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl]methyl}-4-(trifluoromethyl)benzamide
• IUPAC传统名: N-{[5-(2-methylpropyl)-4H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl]methyl}-4-(trifluoromethyl)benzamide
• 别名: N-[(5-isobutyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-yl)methyl]-4-(trifluoromethyl)benzamide

理论计算性质

JChem

• Acid pKa: 14.54294
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.58566964
• LogD (pH = 7.4): 2.3539643
• Log P: 3.093392
• 摩尔折射率: 109.196 cm^3
• 极化性: 36.0656 Å^3
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.85
• LOG S: -4.41
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 6