1-[2-(morpholin-4-yl)ethyl]-3-[1-(1-phenylethyl)-1H-pyrazol-5-yl]urea

• ChemBase编号: 715948
• 分子式: C18H25N5O2
• 平均质量: 343.4234
• 单一同位素质量: 343.20082507
• SMILES: c1(n(ncc1)C(c1ccccc1)C)NC(=O)NCCN1CCOCC1
• Canonical SMILES: CC(n1nccc1NC(=O)NCCN1CCOCC1)c1ccccc1
• InChI: InChI=1S/C18H25N5O2/c1-15(16-5-3-2-4-6-16)23-17(7-8-20-23)21-18(24)19-9-10-22-11-13-25-14-12-22/h2-8,15H,9-14H2,1H3,(H2,19,21,24)
• InChIKey: MJQCKBLJQQWSKU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(morpholin-4-yl)ethyl]-3-[1-(1-phenylethyl)-1H-pyrazol-5-yl]urea
• IUPAC传统名: 1-[2-(morpholin-4-yl)ethyl]-3-[2-(1-phenylethyl)pyrazol-3-yl]urea
• 别名: N-(2-morpholin-4-ylethyl)-N'-[1-(1-phenylethyl)-1H-pyrazol-5-yl]urea

理论计算性质

JChem

• Acid pKa: 13.277934
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.7959668
• LogD (pH = 7.4): 1.5339115
• Log P: 1.55943
• 摩尔折射率: 108.7761 cm^3
• 极化性: 37.051434 Å^3
• 极化表面积: 71.42 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.45
• LOG S: -2.94
• 极化表面积: 71.42 Å^2
• 可自由旋转的化学键: 6