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

• ChemBase编号: 601818
• 分子式: C18H23F2N5O2
• 平均质量: 379.4043264
• 单一同位素质量: 379.18198144
• SMILES: n12c(cc(n1)CNC(=O)N(C)C)CN(Cc1c(c(c(cc1)OC)F)F)CC2
• Canonical SMILES: COc1ccc(c(c1F)F)CN1CCn2c(C1)cc(n2)CNC(=O)N(C)C
• InChI: InChI=1S/C18H23F2N5O2/c1-23(2)18(26)21-9-13-8-14-11-24(6-7-25(14)22-13)10-12-4-5-15(27-3)17(20)16(12)19/h4-5,8H,6-7,9-11H2,1-3H3,(H,21,26)
• InChIKey: MOWMJAVBDNIQMX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.165171
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.17071651
• LogD (pH = 7.4): 0.99872696
• Log P: 1.083078
• 摩尔折射率: 108.7863 cm^3
• 极化性: 36.479305 Å^3
• 极化表面积: 62.63 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: 0.17
• LOG S: -3.42
• 极化表面积: 62.63 Å^2
• 可自由旋转的化学键: 5