3-[1-(1-methyl-1H-pyrazol-5-yl)propyl]-1-(5,6,7,8-tetrahydronaphthalen-1-yl)urea

• ChemBase编号: 703748
• 分子式: C18H24N4O
• 平均质量: 312.40936
• 单一同位素质量: 312.19501141
• SMILES: c1(n(ncc1)C)C(NC(=O)Nc1c2c(ccc1)CCCC2)CC
• Canonical SMILES: CCC(c1ccnn1C)NC(=O)Nc1cccc2c1CCCC2
• InChI: InChI=1S/C18H24N4O/c1-3-15(17-11-12-19-22(17)2)20-18(23)21-16-10-6-8-13-7-4-5-9-14(13)16/h6,8,10-12,15H,3-5,7,9H2,1-2H3,(H2,20,21,23)
• InChIKey: UONQFARMVQLRCN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[1-(1-methyl-1H-pyrazol-5-yl)propyl]-1-(5,6,7,8-tetrahydronaphthalen-1-yl)urea
• IUPAC传统名: 3-[1-(2-methylpyrazol-3-yl)propyl]-1-(5,6,7,8-tetrahydronaphthalen-1-yl)urea
• 别名: N-[1-(1-methyl-1H-pyrazol-5-yl)propyl]-N'-(5,6,7,8-tetrahydronaphthalen-1-yl)urea

理论计算性质

JChem

• Acid pKa: 13.618955
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 3.5646703
• LogD (pH = 7.4): 3.5647712
• Log P: 3.5647726
• 摩尔折射率: 104.3129 cm^3
• 极化性: 34.666695 Å^3
• 极化表面积: 58.95 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: 2
• Log P: 3.4
• LOG S: -4.38
• 极化表面积: 58.95 Å^2
• 可自由旋转的化学键: 4