1-({5-[(5-tert-butyl-1H-pyrazol-3-yl)methyl]-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}methyl)-3,3-dimethylurea

• ChemBase编号: 629438
• 分子式: C18H29N7O
• 平均质量: 359.46916
• 单一同位素质量: 359.24335858
• SMILES: n12c(cc(n1)CNC(=O)N(C)C)CN(Cc1n[nH]c(c1)C(C)(C)C)CC2
• Canonical SMILES: O=C(N(C)C)NCc1nn2c(c1)CN(CC2)Cc1n[nH]c(c1)C(C)(C)C
• InChI: InChI=1S/C18H29N7O/c1-18(2,3)16-9-14(20-21-16)11-24-6-7-25-15(12-24)8-13(22-25)10-19-17(26)23(4)5/h8-9H,6-7,10-12H2,1-5H3,(H,19,26)(H,20,21)
• InChIKey: PQJBPZOBBWVYQO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.827559
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.1463942
• LogD (pH = 7.4): 0.76447237
• Log P: 0.80605876
• 摩尔折射率: 113.5989 cm^3
• 极化性: 38.622936 Å^3
• 极化表面积: 82.08 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: 4
• 质子供体: 2
• Log P: 0.03
• LOG S: -3.16
• 极化表面积: 82.08 Å^2
• 可自由旋转的化学键: 5