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

• ChemBase编号: 712857
• 分子式: C20H29N5O2
• 平均质量: 371.47656
• 单一同位素质量: 371.23212519
• SMILES: n12c(cc(n1)CNC(=O)N(C)C)CN(Cc1c(c(cc(c1)C)C)OC)CC2
• Canonical SMILES: COc1c(CN2CCn3c(C2)cc(n3)CNC(=O)N(C)C)cc(cc1C)C
• InChI: InChI=1S/C20H29N5O2/c1-14-8-15(2)19(27-5)16(9-14)12-24-6-7-25-18(13-24)10-17(22-25)11-21-20(26)23(3)4/h8-10H,6-7,11-13H2,1-5H3,(H,21,26)
• InChIKey: MEOCTYHOJAAWSB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.645061
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.0463187
• LogD (pH = 7.4): 1.7979624
• Log P: 1.824517
• 摩尔折射率: 118.4359 cm^3
• 极化性: 40.564796 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: 1.07
• LOG S: -2.82
• 极化表面积: 62.63 Å^2
• 可自由旋转的化学键: 5