N-{[5-(2-methylpropyl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl]methyl}-3-(trifluoromethyl)-1H-pyrazole-5-carboxamide

• ChemBase编号: 345199
• 分子式: C16H21F3N6O
• 平均质量: 370.3727496
• 单一同位素质量: 370.17289398
• SMILES: c1(cc(n[nH]1)C(F)(F)F)C(=O)NCc1nn2c(c1)CN(CC2)CC(C)C
• Canonical SMILES: CC(CN1CCn2c(C1)cc(n2)CNC(=O)c1[nH]nc(c1)C(F)(F)F)C
• InChI: InChI=1S/C16H21F3N6O/c1-10(2)8-24-3-4-25-12(9-24)5-11(23-25)7-20-15(26)13-6-14(22-21-13)16(17,18)19/h5-6,10H,3-4,7-9H2,1-2H3,(H,20,26)(H,21,22)
• InChIKey: JLJWRWMQYSRUJH-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}-3-(trifluoromethyl)-1H-pyrazole-5-carboxamide
• IUPAC传统名: N-{[5-(2-methylpropyl)-4H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl]methyl}-5-(trifluoromethyl)-2H-pyrazole-3-carboxamide
• 别名: N-[(5-isobutyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-yl)methyl]-3-(trifluoromethyl)-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 8.535889
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.80302584
• LogD (pH = 7.4): 0.9222903
• Log P: 1.2254776
• 摩尔折射率: 102.3889 cm^3
• 极化性: 33.04924 Å^3
• 极化表面积: 78.84 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: 4
• 质子供体: 2
• Log P: 0.91
• LOG S: -2.68
• 极化表面积: 78.84 Å^2
• 可自由旋转的化学键: 6