1-[3-(2-oxopyrrolidin-1-yl)propyl]-3-[1-(1-phenylethyl)-1H-pyrazol-5-yl]urea

• ChemBase编号: 645519
• 分子式: C19H25N5O2
• 平均质量: 355.4341
• 单一同位素质量: 355.20082507
• SMILES: c1(n(ncc1)C(c1ccccc1)C)NC(=O)NCCCN1C(=O)CCC1
• Canonical SMILES: O=C(Nc1ccnn1C(c1ccccc1)C)NCCCN1CCCC1=O
• InChI: InChI=1S/C19H25N5O2/c1-15(16-7-3-2-4-8-16)24-17(10-12-21-24)22-19(26)20-11-6-14-23-13-5-9-18(23)25/h2-4,7-8,10,12,15H,5-6,9,11,13-14H2,1H3,(H2,20,22,26)
• InChIKey: IGMBFJWNKFPMCZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.282665
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.2917304
• LogD (pH = 7.4): 1.2917862
• Log P: 1.2917875
• 摩尔折射率: 111.7335 cm^3
• 极化性: 37.88859 Å^3
• 极化表面积: 79.26 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.6
• LOG S: -3.16
• 极化表面积: 79.26 Å^2
• 可自由旋转的化学键: 7