3-(dimethyl-1H-1,2,4-triazol-3-yl)-1-(1,2,3,4-tetrahydronaphthalen-2-yl)urea

• ChemBase编号: 767387
• 分子式: C15H19N5O
• 平均质量: 285.34426
• 单一同位素质量: 285.15896025
• SMILES: n1c(nn(c1C)C)NC(=O)NC1Cc2c(CC1)cccc2
• Canonical SMILES: O=C(Nc1nn(c(n1)C)C)NC1CCc2c(C1)cccc2
• InChI: InChI=1S/C15H19N5O/c1-10-16-14(19-20(10)2)18-15(21)17-13-8-7-11-5-3-4-6-12(11)9-13/h3-6,13H,7-9H2,1-2H3,(H2,17,18,19,21)
• InChIKey: AIPIEQLIVPQJIN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(dimethyl-1H-1,2,4-triazol-3-yl)-1-(1,2,3,4-tetrahydronaphthalen-2-yl)urea
• IUPAC传统名: 3-(dimethyl-1,2,4-triazol-3-yl)-1-(1,2,3,4-tetrahydronaphthalen-2-yl)urea
• 别名: N-(1,5-dimethyl-1H-1,2,4-triazol-3-yl)-N'-(1,2,3,4-tetrahydronaphthalen-2-yl)urea

理论计算性质

JChem

• Acid pKa: 11.68577
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.2016358
• LogD (pH = 7.4): 2.201615
• Log P: 2.2016366
• 摩尔折射率: 93.907 cm^3
• 极化性: 30.196198 Å^3
• 极化表面积: 71.84 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.53
• LOG S: -3.44
• 极化表面积: 71.84 Å^2
• 可自由旋转的化学键: 2