3-[3-methyl-1-(propan-2-yl)-1H-pyrazol-5-yl]-1-(1,2,3,4-tetrahydronaphthalen-1-yl)urea

• ChemBase编号: 505375
• 分子式: C18H24N4O
• 平均质量: 312.40936
• 单一同位素质量: 312.19501141
• SMILES: c1(n(nc(c1)C)C(C)C)NC(=O)NC1c2c(CCC1)cccc2
• Canonical SMILES: O=C(Nc1cc(nn1C(C)C)C)NC1CCCc2c1cccc2
• InChI: InChI=1S/C18H24N4O/c1-12(2)22-17(11-13(3)21-22)20-18(23)19-16-10-6-8-14-7-4-5-9-15(14)16/h4-5,7,9,11-12,16H,6,8,10H2,1-3H3,(H2,19,20,23)
• InChIKey: DWTYIVVNZCSNMD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[3-methyl-1-(propan-2-yl)-1H-pyrazol-5-yl]-1-(1,2,3,4-tetrahydronaphthalen-1-yl)urea
• IUPAC传统名: 3-(2-isopropyl-5-methylpyrazol-3-yl)-1-(1,2,3,4-tetrahydronaphthalen-1-yl)urea
• 别名: N-(1-isopropyl-3-methyl-1H-pyrazol-5-yl)-N'-(1,2,3,4-tetrahydronaphthalen-1-yl)urea

理论计算性质

JChem

• Acid pKa: 13.274326
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 3.2357469
• LogD (pH = 7.4): 3.23625
• Log P: 3.2362568
• 摩尔折射率: 103.2044 cm^3
• 极化性: 34.666477 Å^3
• 极化表面积: 58.95 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 2
• Log P: 3.86
• LOG S: -4.78
• 极化表面积: 58.95 Å^2
• 可自由旋转的化学键: 3