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

• ChemBase编号: 845126
• 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(c(cc1)F)F)F)CC2
• Canonical SMILES: O=C(N(C)C)NCc1nn2c(c1)CN(CC2)Cc1ccc(c(c1F)F)F
• InChI: InChI=1S/C17H20F3N5O/c1-23(2)17(26)21-8-12-7-13-10-24(5-6-25(13)22-12)9-11-3-4-14(18)16(20)15(11)19/h3-4,7H,5-6,8-10H2,1-2H3,(H,21,26)
• InChIKey: VHSKVUQXDVAQHV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.102256
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.16302243
• LogD (pH = 7.4): 1.3051759
• Log P: 1.3834512
• 摩尔折射率: 102.5395 cm^3
• 极化性: 33.700253 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: 0.25
• LOG S: -3.4
• 极化表面积: 53.4 Å^2
• 可自由旋转的化学键: 4