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

• ChemBase编号: 606152
• 分子式: C17H27N7O
• 平均质量: 345.44258
• 单一同位素质量: 345.22770852
• SMILES: n12c(cc(n1)CNC(=O)N(C)C)CN(Cc1n(ccn1)CCC)CC2
• Canonical SMILES: CCCn1ccnc1CN1CCn2c(C1)cc(n2)CNC(=O)N(C)C
• InChI: InChI=1S/C17H27N7O/c1-4-6-23-7-5-18-16(23)13-22-8-9-24-15(12-22)10-14(20-24)11-19-17(25)21(2)3/h5,7,10H,4,6,8-9,11-13H2,1-3H3,(H,19,25)
• InChIKey: PSTIDOOGVCDBDU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3,3-dimethyl-1-({5-[(1-propyl-1H-imidazol-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-[(1-propylimidazol-2-yl)methyl]-4H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}methyl)urea
• 别名: N,N-dimethyl-N'-({5-[(1-propyl-1H-imidazol-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: 14.535798
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.91539407
• LogD (pH = 7.4): -0.028311504
• Log P: 0.01304831
• 摩尔折射率: 108.3414 cm^3
• 极化性: 36.79172 Å^3
• 极化表面积: 71.22 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: -0.11
• LOG S: -2.94
• 极化表面积: 71.22 Å^2
• 可自由旋转的化学键: 6