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

• ChemBase编号: 712974
• 分子式: C22H27N5O
• 平均质量: 377.48268
• 单一同位素质量: 377.22156051
• SMILES: n12c(cc(n1)CNC(=O)N(C)C)CN(Cc1c3c(c(ccc3)C)ccc1)CC2
• Canonical SMILES: O=C(N(C)C)NCc1nn2c(c1)CN(CC2)Cc1cccc2c1cccc2C
• InChI: InChI=1S/C22H27N5O/c1-16-6-4-9-21-17(7-5-8-20(16)21)14-26-10-11-27-19(15-26)12-18(24-27)13-23-22(28)25(2)3/h4-9,12H,10-11,13-15H2,1-3H3,(H,23,28)
• InChIKey: ICVUZLQIDDUHEL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.985577
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.9800873
• LogD (pH = 7.4): 2.3217392
• Log P: 2.4582436
• 摩尔折射率: 123.3817 cm^3
• 极化性: 43.802273 Å^3
• 极化表面积: 53.4 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: 3
• 质子供体: 1
• Log P: 1.93
• LOG S: -3.6
• 极化表面积: 53.4 Å^2
• 可自由旋转的化学键: 4