3,3-dimethyl-1-[(5-{[3-(propan-2-yloxy)phenyl]methyl}-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl)methyl]urea

• ChemBase编号: 320641
• 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(Cc1cc(OC(C)C)ccc1)CC2
• Canonical SMILES: CC(Oc1cccc(c1)CN1CCn2c(C1)cc(n2)CNC(=O)N(C)C)C
• InChI: InChI=1S/C20H29N5O2/c1-15(2)27-19-7-5-6-16(10-19)13-24-8-9-25-18(14-24)11-17(22-25)12-21-20(26)23(3)4/h5-7,10-11,15H,8-9,12-14H2,1-4H3,(H,21,26)
• InChIKey: VHZBMZKNQCADKE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.770564
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.050476067
• LogD (pH = 7.4): 1.4221716
• Log P: 1.5710572
• 摩尔折射率: 117.5209 cm^3
• 极化性: 40.717117 Å^3
• 极化表面积: 62.63 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.03
• LOG S: -2.79
• 极化表面积: 62.63 Å^2
• 可自由旋转的化学键: 6