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

• ChemBase编号: 520107
• 分子式: C21H25N5OS
• 平均质量: 395.5211
• 单一同位素质量: 395.17798145
• SMILES: n12c(cc(n1)CNC(=O)N(C)C)CN(Cc1sc(cc1)c1ccccc1)CC2
• Canonical SMILES: O=C(N(C)C)NCc1nn2c(c1)CN(CC2)Cc1ccc(s1)c1ccccc1
• InChI: InChI=1S/C21H25N5OS/c1-24(2)21(27)22-13-17-12-18-14-25(10-11-26(18)23-17)15-19-8-9-20(28-19)16-6-4-3-5-7-16/h3-9,12H,10-11,13-15H2,1-2H3,(H,22,27)
• InChIKey: KHPCJVRQVWMCGB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.833837
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.2892978
• LogD (pH = 7.4): 2.4334512
• Log P: 2.5121584
• 摩尔折射率: 123.7005 cm^3
• 极化性: 44.120045 Å^3
• 极化表面积: 53.4 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.82
• LOG S: -3.64
• 极化表面积: 53.4 Å^2
• 可自由旋转的化学键: 5