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

• ChemBase编号: 456354
• 分子式: C17H21N7O2
• 平均质量: 355.39434
• 单一同位素质量: 355.17567295
• SMILES: n12c(cc(n1)CNC(=O)N(C)C)CN(Cc1c3c(non3)ccc1)CC2
• Canonical SMILES: O=C(N(C)C)NCc1nn2c(c1)CN(CC2)Cc1cccc2c1non2
• InChI: InChI=1S/C17H21N7O2/c1-22(2)17(25)18-9-13-8-14-11-23(6-7-24(14)19-13)10-12-4-3-5-15-16(12)21-26-20-15/h3-5,8H,6-7,9-11H2,1-2H3,(H,18,25)
• InChIKey: ZXEWMSFPIRXWPG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[5-(2,1,3-benzoxadiazol-4-ylmethyl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl]methyl}-3,3-dimethylurea
• IUPAC传统名: 1-{[5-(2,1,3-benzoxadiazol-4-ylmethyl)-4H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl]methyl}-3,3-dimethylurea
• 别名: N'-{[5-(2,1,3-benzoxadiazol-4-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: 14.824946
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.1407995
• LogD (pH = 7.4): 0.17762785
• Log P: 0.30536816
• 摩尔折射率: 107.9671 cm^3
• 极化性: 37.175755 Å^3
• 极化表面积: 92.32 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: 6
• 质子供体: 1
• Log P: -0.29
• LOG S: -2.85
• 极化表面积: 92.32 Å^2
• 可自由旋转的化学键: 4