1-({5-[(3-chloro-4-fluorophenyl)methyl]-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}methyl)-3,3-dimethylurea

• ChemBase编号: 615239
• 分子式: C17H21ClFN5O
• 平均质量: 365.8329432
• 单一同位素质量: 365.14186622
• SMILES: n12c(cc(n1)CNC(=O)N(C)C)CN(Cc1cc(c(cc1)F)Cl)CC2
• Canonical SMILES: O=C(N(C)C)NCc1nn2c(c1)CN(CC2)Cc1ccc(c(c1)Cl)F
• InChI: InChI=1S/C17H21ClFN5O/c1-22(2)17(25)20-9-13-8-14-11-23(5-6-24(14)21-13)10-12-3-4-16(19)15(18)7-12/h3-4,7-8H,5-6,9-11H2,1-2H3,(H,20,25)
• InChIKey: OBXNVYLJCZGXCX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.632185
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.31514117
• LogD (pH = 7.4): 1.5893449
• Log P: 1.702092
• 摩尔折射率: 106.9115 cm^3
• 极化性: 36.13664 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: 0.99
• LOG S: -2.71
• 极化表面积: 53.4 Å^2
• 可自由旋转的化学键: 4