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

• ChemBase编号: 773631
• 分子式: C17H23N5O
• 平均质量: 313.39742
• 单一同位素质量: 313.19026038
• SMILES: c1(NC(=O)NCCCN2c3c(CCC2)cccc3)n(ncc1)C
• Canonical SMILES: O=C(Nc1ccnn1C)NCCCN1CCCc2c1cccc2
• InChI: InChI=1S/C17H23N5O/c1-21-16(9-11-19-21)20-17(23)18-10-5-13-22-12-4-7-14-6-2-3-8-15(14)22/h2-3,6,8-9,11H,4-5,7,10,12-13H2,1H3,(H2,18,20,23)
• InChIKey: QTQCUZMGCVAHCJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.3651285
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.7810692
• LogD (pH = 7.4): 2.0672204
• Log P: 2.0724194
• 摩尔折射率: 103.9447 cm^3
• 极化性: 34.052658 Å^3
• 极化表面积: 62.19 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 2
• Log P: 2.54
• LOG S: -3.65
• 极化表面积: 62.19 Å^2
• 可自由旋转的化学键: 5