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

• ChemBase编号: 834632
• 分子式: C19H27N5O3
• 平均质量: 373.44938
• 单一同位素质量: 373.21138975
• SMILES: n12c(cc(n1)CNC(=O)N(C)C)CN(Cc1cc(OCCO)ccc1)CC2
• Canonical SMILES: OCCOc1cccc(c1)CN1CCn2c(C1)cc(n2)CNC(=O)N(C)C
• InChI: InChI=1S/C19H27N5O3/c1-22(2)19(26)20-12-16-11-17-14-23(6-7-24(17)21-16)13-15-4-3-5-18(10-15)27-9-8-25/h3-5,10-11,25H,6-9,12-14H2,1-2H3,(H,20,26)
• InChIKey: SPMWPRMVDFRJCQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.6046
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.4130785
• LogD (pH = 7.4): -0.04133446
• Log P: 0.10757219
• 摩尔折射率: 114.6458 cm^3
• 极化性: 39.513348 Å^3
• 极化表面积: 82.86 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -0.82
• LOG S: -2.53
• 极化表面积: 82.86 Å^2
• 可自由旋转的化学键: 7