N-[(5-{[1-(2-fluorophenyl)-1H-pyrazol-4-yl]methyl}-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl)methyl]acetamide

• ChemBase编号: 650442
• 分子式: C19H21FN6O
• 平均质量: 368.4080432
• 单一同位素质量: 368.17608754
• SMILES: n1(ncc(c1)CN1Cc2n(nc(c2)CNC(=O)C)CC1)c1c(F)cccc1
• Canonical SMILES: CC(=O)NCc1nn2c(c1)CN(CC2)Cc1cnn(c1)c1ccccc1F
• InChI: InChI=1S/C19H21FN6O/c1-14(27)21-10-16-8-17-13-24(6-7-25(17)23-16)11-15-9-22-26(12-15)19-5-3-2-4-18(19)20/h2-5,8-9,12H,6-7,10-11,13H2,1H3,(H,21,27)
• InChIKey: KGKHXYUUSCBJSY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.983516
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.3404184
• LogD (pH = 7.4): 0.9515462
• Log P: 1.0700593
• 摩尔折射率: 111.9983 cm^3
• 极化性: 38.290504 Å^3
• 极化表面积: 67.98 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.03
• LOG S: -3.22
• 极化表面积: 67.98 Å^2
• 可自由旋转的化学键: 5