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

• ChemBase编号: 686209
• 分子式: C20H25N5O2
• 平均质量: 367.4448
• 单一同位素质量: 367.20082507
• SMILES: n12c(cc(n1)CNC(=O)N(C)C)CN(Cc1c(c3c(o1)cccc3)C)CC2
• Canonical SMILES: O=C(N(C)C)NCc1nn2c(c1)CN(CC2)Cc1oc2c(c1C)cccc2
• InChI: InChI=1S/C20H25N5O2/c1-14-17-6-4-5-7-18(17)27-19(14)13-24-8-9-25-16(12-24)10-15(22-25)11-21-20(26)23(2)3/h4-7,10H,8-9,11-13H2,1-3H3,(H,21,26)
• InChIKey: SOIYTJAOKDADJS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.632657
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.37898618
• LogD (pH = 7.4): 1.4782627
• Log P: 1.5478914
• 摩尔折射率: 115.6501 cm^3
• 极化性: 40.653915 Å^3
• 极化表面积: 66.54 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: 4
• 质子供体: 1
• Log P: 1.15
• LOG S: -2.86
• 极化表面积: 66.54 Å^2
• 可自由旋转的化学键: 4