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

• ChemBase编号: 688473
• 分子式: C19H25N5O3
• 平均质量: 371.4335
• 单一同位素质量: 371.19573969
• SMILES: n12c(cc(n1)CNC(=O)N(C)C)CN(Cc1cc3c(OCCO3)cc1)CC2
• Canonical SMILES: O=C(N(C)C)NCc1nn2c(c1)CN(CC2)Cc1ccc2c(c1)OCCO2
• InChI: InChI=1S/C19H25N5O3/c1-22(2)19(25)20-11-15-10-16-13-23(5-6-24(16)21-15)12-14-3-4-17-18(9-14)27-8-7-26-17/h3-4,9-10H,5-8,11-13H2,1-2H3,(H,20,25)
• InChIKey: XNQUKVWNYRRAED-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[5-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl]methyl}-3,3-dimethylurea
• IUPAC传统名: 1-{[5-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-4H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl]methyl}-3,3-dimethylurea
• 别名: N'-{[5-(2,3-dihydro-1,4-benzodioxin-6-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: 14.702896
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.9668011
• LogD (pH = 7.4): 0.3436125
• Log P: 0.468478
• 摩尔折射率: 112.8477 cm^3
• 极化性: 38.8485 Å^3
• 极化表面积: 71.86 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: 5
• 质子供体: 1
• Log P: -0.1
• LOG S: -3.13
• 极化表面积: 71.86 Å^2
• 可自由旋转的化学键: 4