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

• ChemBase编号: 602904
• 分子式: C18H27N5O2
• 平均质量: 345.43928
• 单一同位素质量: 345.21647513
• SMILES: n12c(cc(n1)CNC(=O)N(C)C)CN(Cc1oc(cc1)CCC)CC2
• Canonical SMILES: CCCc1ccc(o1)CN1CCn2c(C1)cc(n2)CNC(=O)N(C)C
• InChI: InChI=1S/C18H27N5O2/c1-4-5-16-6-7-17(25-16)13-22-8-9-23-15(12-22)10-14(20-23)11-19-18(24)21(2)3/h6-7,10H,4-5,8-9,11-13H2,1-3H3,(H,19,24)
• InChIKey: ZQFDWHGYSSDQLB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3,3-dimethyl-1-({5-[(5-propylfuran-2-yl)methyl]-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}methyl)urea
• IUPAC传统名: 3,3-dimethyl-1-({5-[(5-propylfuran-2-yl)methyl]-4H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}methyl)urea
• 别名: N,N-dimethyl-N'-({5-[(5-propyl-2-furyl)methyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-yl}methyl)urea

理论计算性质

JChem

• Acid pKa: 14.391791
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.5841824
• LogD (pH = 7.4): 1.1663232
• Log P: 1.1822445
• 摩尔折射率: 108.5559 cm^3
• 极化性: 36.843388 Å^3
• 极化表面积: 66.54 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: 0.92
• LOG S: -2.5
• 极化表面积: 66.54 Å^2
• 可自由旋转的化学键: 6