3-(1,3-dimethyl-1H-pyrazol-5-yl)-1-[(1-methyl-2-oxo-1,2,3,4-tetrahydroquinolin-4-yl)methyl]urea

• ChemBase编号: 532233
• 分子式: C17H21N5O2
• 平均质量: 327.38094
• 单一同位素质量: 327.16952494
• SMILES: c1(n(nc(c1)C)C)NC(=O)NCC1c2c(N(C(=O)C1)C)cccc2
• Canonical SMILES: O=C(Nc1cc(nn1C)C)NCC1CC(=O)N(c2c1cccc2)C
• InChI: InChI=1S/C17H21N5O2/c1-11-8-15(22(3)20-11)19-17(24)18-10-12-9-16(23)21(2)14-7-5-4-6-13(12)14/h4-8,12H,9-10H2,1-3H3,(H2,18,19,24)
• InChIKey: RETDSALNNBLUKL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(1,3-dimethyl-1H-pyrazol-5-yl)-1-[(1-methyl-2-oxo-1,2,3,4-tetrahydroquinolin-4-yl)methyl]urea
• IUPAC传统名: 3-(2,5-dimethylpyrazol-3-yl)-1-[(1-methyl-2-oxo-3,4-dihydroquinolin-4-yl)methyl]urea
• 别名: N-(1,3-dimethyl-1H-pyrazol-5-yl)-N'-[(1-methyl-2-oxo-1,2,3,4-tetrahydroquinolin-4-yl)methyl]urea

理论计算性质

JChem

• Acid pKa: 13.352022
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.5765806
• LogD (pH = 7.4): 0.57715636
• Log P: 0.5771642
• 摩尔折射率: 102.6834 cm^3
• 极化性: 34.124027 Å^3
• 极化表面积: 79.26 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: 3
• 质子供体: 2
• Log P: 1.61
• LOG S: -2.96
• 极化表面积: 79.26 Å^2
• 可自由旋转的化学键: 3