3-[2-(1H-imidazol-4-yl)ethyl]-1-(5,6,7,8-tetrahydronaphthalen-1-yl)urea

• ChemBase编号: 834007
• 分子式: C16H20N4O
• 平均质量: 284.3562
• 单一同位素质量: 284.16371128
• SMILES: C(=O)(Nc1c2c(ccc1)CCCC2)NCCc1nc[nH]c1
• Canonical SMILES: O=C(Nc1cccc2c1CCCC2)NCCc1c[nH]cn1
• InChI: InChI=1S/C16H20N4O/c21-16(18-9-8-13-10-17-11-19-13)20-15-7-3-5-12-4-1-2-6-14(12)15/h3,5,7,10-11H,1-2,4,6,8-9H2,(H,17,19)(H2,18,20,21)
• InChIKey: KVYYGNSOCNCUBZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-(1H-imidazol-4-yl)ethyl]-1-(5,6,7,8-tetrahydronaphthalen-1-yl)urea
• IUPAC传统名: 3-[2-(1H-imidazol-4-yl)ethyl]-1-(5,6,7,8-tetrahydronaphthalen-1-yl)urea
• 别名: N-[2-(1H-imidazol-4-yl)ethyl]-N'-(5,6,7,8-tetrahydronaphthalen-1-yl)urea

理论计算性质

JChem

• Acid pKa: 13.00102
• 质子受体: 2
• 质子供体: 3
• LogD (pH = 5.5): 1.6887352
• LogD (pH = 7.4): 2.4258034
• Log P: 2.4778287
• 摩尔折射率: 83.7212 cm^3
• 极化性: 31.073273 Å^3
• 极化表面积: 69.81 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: 2
• 质子供体: 3
• Log P: 2.61
• LOG S: -3.5
• 极化表面积: 69.81 Å^2
• 可自由旋转的化学键: 4