3,3-dimethyl-1-({5-[(2,3,6-trifluorophenyl)methyl]-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}methyl)urea

• ChemBase编号: 621258
• 分子式: C17H20F3N5O
• 平均质量: 367.3688096
• 单一同位素质量: 367.16199495
• SMILES: n12c(cc(n1)CNC(=O)N(C)C)CN(Cc1c(c(ccc1F)F)F)CC2
• Canonical SMILES: CN(C(=O)NCc1cc2n(n1)CCN(C2)Cc1c(F)ccc(c1F)F)C
• InChI: InChI=1S/C17H20F3N5O/c1-23(2)17(26)21-8-11-7-12-9-24(5-6-25(12)22-11)10-13-14(18)3-4-15(19)16(13)20/h3-4,7H,5-6,8-10H2,1-2H3,(H,21,26)
• InChIKey: WGAQUVXRELDROO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3,3-dimethyl-1-({5-[(2,3,6-trifluorophenyl)methyl]-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}methyl)urea
• IUPAC传统名: 3,3-dimethyl-1-({5-[(2,3,6-trifluorophenyl)methyl]-4H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}methyl)urea
• 别名: N,N-dimethyl-N'-{[5-(2,3,6-trifluorobenzyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-yl]methyl}urea

理论计算性质

JChem

• Acid pKa: 13.798896
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.23876405
• LogD (pH = 7.4): 1.3175986
• Log P: 1.3834512
• 摩尔折射率: 102.5395 cm^3
• 极化性: 33.702526 Å^3
• 极化表面积: 53.4 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: 3
• 质子供体: 1
• Log P: 0.41
• LOG S: -2.23
• 极化表面积: 53.4 Å^2
• 可自由旋转的化学键: 4