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

• ChemBase编号: 501944
• 分子式: C16H29N5O
• 平均质量: 307.43436
• 单一同位素质量: 307.23721057
• SMILES: n12c(cc(n1)CNC(=O)N(C)C)CN(CC2)CCCCCC
• Canonical SMILES: CCCCCCN1CCn2c(C1)cc(n2)CNC(=O)N(C)C
• InChI: InChI=1S/C16H29N5O/c1-4-5-6-7-8-20-9-10-21-15(13-20)11-14(18-21)12-17-16(22)19(2)3/h11H,4-10,12-13H2,1-3H3,(H,17,22)
• InChIKey: DIWNZOIXPCOCDE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.956873
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.9224825
• LogD (pH = 7.4): 0.8268642
• Log P: 1.4439087
• 摩尔折射率: 100.3533 cm^3
• 极化性: 34.132954 Å^3
• 极化表面积: 53.4 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.43
• LOG S: -2.66
• 极化表面积: 53.4 Å^2
• 可自由旋转的化学键: 7