1-(oxan-4-ylmethyl)-3-[1-(1-phenylethyl)-1H-pyrazol-5-yl]urea

• ChemBase编号: 553691
• 分子式: C18H24N4O2
• 平均质量: 328.40876
• 单一同位素质量: 328.18992603
• SMILES: c1(n(ncc1)C(c1ccccc1)C)NC(=O)NCC1CCOCC1
• Canonical SMILES: CC(n1nccc1NC(=O)NCC1CCOCC1)c1ccccc1
• InChI: InChI=1S/C18H24N4O2/c1-14(16-5-3-2-4-6-16)22-17(7-10-20-22)21-18(23)19-13-15-8-11-24-12-9-15/h2-7,10,14-15H,8-9,11-13H2,1H3,(H2,19,21,23)
• InChIKey: NIZFWGXSPHTIJP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(oxan-4-ylmethyl)-3-[1-(1-phenylethyl)-1H-pyrazol-5-yl]urea
• IUPAC传统名: 1-(oxan-4-ylmethyl)-3-[2-(1-phenylethyl)pyrazol-3-yl]urea
• 别名: N-[1-(1-phenylethyl)-1H-pyrazol-5-yl]-N'-(tetrahydro-2H-pyran-4-ylmethyl)urea

理论计算性质

JChem

• Acid pKa: 13.281766
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.1810157
• LogD (pH = 7.4): 2.1810715
• Log P: 2.1810727
• 摩尔折射率: 104.976 cm^3
• 极化性: 35.523037 Å^3
• 极化表面积: 68.18 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: 3
• 质子供体: 2
• Log P: 2.13
• LOG S: -3.41
• 极化表面积: 68.18 Å^2
• 可自由旋转的化学键: 5