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

• ChemBase编号: 725140
• 分子式: C19H26N6O2
• 平均质量: 370.44874
• 单一同位素质量: 370.2117241
• SMILES: c1(n(ncc1)C(c1ccccc1)C)NC(=O)NCCCN1CC(=O)NCC1
• Canonical SMILES: O=C(Nc1ccnn1C(c1ccccc1)C)NCCCN1CCNC(=O)C1
• InChI: InChI=1S/C19H26N6O2/c1-15(16-6-3-2-4-7-16)25-17(8-10-22-25)23-19(27)21-9-5-12-24-13-11-20-18(26)14-24/h2-4,6-8,10,15H,5,9,11-14H2,1H3,(H,20,26)(H2,21,23,27)
• InChIKey: BAWYPTRAOLUDNU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.228855
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -0.25339913
• LogD (pH = 7.4): 0.53183436
• Log P: 0.561082
• 摩尔折射率: 115.4015 cm^3
• 极化性: 39.417427 Å^3
• 极化表面积: 91.29 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: 4
• 质子供体: 3
• Log P: 0.2
• LOG S: -3.38
• 极化表面积: 91.29 Å^2
• 可自由旋转的化学键: 7