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

• ChemBase编号: 474130
• 分子式: C19H23N5O2
• 平均质量: 353.41822
• 单一同位素质量: 353.185175
• SMILES: n12c(cc(n1)CNC(=O)N(C)C)CN(Cc1cc3c(occ3)cc1)CC2
• Canonical SMILES: O=C(N(C)C)NCc1nn2c(c1)CN(CC2)Cc1ccc2c(c1)cco2
• InChI: InChI=1S/C19H23N5O2/c1-22(2)19(25)20-11-16-10-17-13-23(6-7-24(17)21-16)12-14-3-4-18-15(9-14)5-8-26-18/h3-5,8-10H,6-7,11-13H2,1-2H3,(H,20,25)
• InChIKey: UQCDPJDGTOKOIE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.857125
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.36759982
• LogD (pH = 7.4): 0.97685915
• Log P: 1.1144688
• 摩尔折射率: 110.7314 cm^3
• 极化性: 38.88859 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: 0.69
• LOG S: -2.37
• 极化表面积: 66.54 Å^2
• 可自由旋转的化学键: 4