1-({5-hexyl-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)-3,3-dimethylurea

• ChemBase编号: 706241
• 分子式: C17H31N5O
• 平均质量: 321.46094
• 单一同位素质量: 321.25286064
• SMILES: c12n(nc(c1)CNC(=O)N(C)C)CCCN(C2)CCCCCC
• Canonical SMILES: CCCCCCN1CCCn2c(C1)cc(n2)CNC(=O)N(C)C
• InChI: InChI=1S/C17H31N5O/c1-4-5-6-7-9-21-10-8-11-22-16(14-21)12-15(19-22)13-18-17(23)20(2)3/h12H,4-11,13-14H2,1-3H3,(H,18,23)
• InChIKey: VRFDLFGGFFOGTF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-({5-hexyl-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)-3,3-dimethylurea
• IUPAC传统名: 1-({5-hexyl-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)-3,3-dimethylurea
• 别名: N'-[(5-hexyl-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl)methyl]-N,N-dimethylurea

理论计算性质

JChem

• Acid pKa: 15.014777
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.2493122
• LogD (pH = 7.4): 0.51980966
• Log P: 1.5038685
• 摩尔折射率: 105.2187 cm^3
• 极化性: 35.973293 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: 1.82
• LOG S: -3.1
• 极化表面积: 53.4 Å^2
• 可自由旋转的化学键: 7