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

• ChemBase编号: 428685
• 分子式: C18H29N7O
• 平均质量: 359.46916
• 单一同位素质量: 359.24335858
• SMILES: c1(c(nn(c1)CCC)C)CN1Cc2n(nc(c2)CNC(=O)N(C)C)CC1
• Canonical SMILES: CCCn1nc(c(c1)CN1CCn2c(C1)cc(n2)CNC(=O)N(C)C)C
• InChI: InChI=1S/C18H29N7O/c1-5-6-24-12-15(14(2)20-24)11-23-7-8-25-17(13-23)9-16(21-25)10-19-18(26)22(3)4/h9,12H,5-8,10-11,13H2,1-4H3,(H,19,26)
• InChIKey: YZRLBBSAAQCUJX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.523623
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.0393976
• LogD (pH = 7.4): 0.2696645
• Log P: 0.39390603
• 摩尔折射率: 124.6578 cm^3
• 极化性: 38.542797 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: -0.29
• LOG S: -2.88
• 极化表面积: 71.22 Å^2
• 可自由旋转的化学键: 6