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

• ChemBase编号: 416598
• 分子式: C15H23N7O
• 平均质量: 317.38942
• 单一同位素质量: 317.19640839
• SMILES: n12c(cc(n1)CNC(=O)N(C)C)CN(Cc1nc(c[nH]1)C)CC2
• Canonical SMILES: O=C(N(C)C)NCc1nn2c(c1)CN(CC2)Cc1[nH]cc(n1)C
• InChI: InChI=1S/C15H23N7O/c1-11-7-16-14(18-11)10-21-4-5-22-13(9-21)6-12(19-22)8-17-15(23)20(2)3/h6-7H,4-5,8-10H2,1-3H3,(H,16,18)(H,17,23)
• InChIKey: FKYKYJWJJRQUHG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3,3-dimethyl-1-({5-[(4-methyl-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-[(4-methyl-1H-imidazol-2-yl)methyl]-4H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}methyl)urea
• 别名: N,N-dimethyl-N'-({5-[(4-methyl-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: 13.922563
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.0367062
• LogD (pH = 7.4): -1.0092983
• Log P: -0.95858794
• 摩尔折射率: 98.7636 cm^3
• 极化性: 33.125008 Å^3
• 极化表面积: 82.08 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: 2
• Log P: -0.95
• LOG S: -2.01
• 极化表面积: 82.08 Å^2
• 可自由旋转的化学键: 4