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

• ChemBase编号: 373895
• 分子式: C17H29N5O
• 平均质量: 319.44506
• 单一同位素质量: 319.23721057
• SMILES: c12n(nc(c1)CNC(=O)NCC)CCCN(C2)C1CCCCC1
• Canonical SMILES: CCNC(=O)NCc1nn2c(c1)CN(CCC2)C1CCCCC1
• InChI: InChI=1S/C17H29N5O/c1-2-18-17(23)19-12-14-11-16-13-21(9-6-10-22(16)20-14)15-7-4-3-5-8-15/h11,15H,2-10,12-13H2,1H3,(H2,18,19,23)
• InChIKey: GJBBPCXMCFQQNX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.783699
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.3635876
• LogD (pH = 7.4): 0.40964726
• Log P: 1.2232345
• 摩尔折射率: 103.0092 cm^3
• 极化性: 35.24712 Å^3
• 极化表面积: 62.19 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.26
• LOG S: -2.61
• 极化表面积: 62.19 Å^2
• 可自由旋转的化学键: 4