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

• ChemBase编号: 533490
• 分子式: C19H27N5O
• 平均质量: 341.45058
• 单一同位素质量: 341.22156051
• SMILES: n12c(cc(n1)CNC(=O)N(C)C)CN(Cc1cc(c(cc1)C)C)CC2
• Canonical SMILES: O=C(N(C)C)NCc1nn2c(c1)CN(CC2)Cc1ccc(c(c1)C)C
• InChI: InChI=1S/C19H27N5O/c1-14-5-6-16(9-15(14)2)12-23-7-8-24-18(13-23)10-17(21-24)11-20-19(25)22(3)4/h5-6,9-10H,7-8,11-13H2,1-4H3,(H,20,25)
• InChIKey: BZSFWAIKQSOQEX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-({5-[(3,4-dimethylphenyl)methyl]-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}methyl)-3,3-dimethylurea
• IUPAC传统名: 1-({5-[(3,4-dimethylphenyl)methyl]-4H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}methyl)-3,3-dimethylurea
• 别名: N'-{[5-(3,4-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: 14.924465
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.40091747
• LogD (pH = 7.4): 1.814017
• Log P: 1.9821882
• 摩尔折射率: 111.9727 cm^3
• 极化性: 38.043102 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: 1.16
• LOG S: -2.68
• 极化表面积: 53.4 Å^2
• 可自由旋转的化学键: 4