3-{1-[(2-fluorophenyl)methyl]-1H-pyrazol-4-yl}-1-[2-(2-oxo-1,3-oxazinan-3-yl)ethyl]urea

• ChemBase编号: 779538
• 分子式: C17H20FN5O3
• 平均质量: 361.3708032
• 单一同位素质量: 361.15501775
• SMILES: n1(ncc(c1)NC(=O)NCCN1C(=O)OCCC1)Cc1c(F)cccc1
• Canonical SMILES: O=C(Nc1cnn(c1)Cc1ccccc1F)NCCN1CCCOC1=O
• InChI: InChI=1S/C17H20FN5O3/c18-15-5-2-1-4-13(15)11-23-12-14(10-20-23)21-16(24)19-6-8-22-7-3-9-26-17(22)25/h1-2,4-5,10,12H,3,6-9,11H2,(H2,19,21,24)
• InChIKey: QHWBQQMSGBDHNM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{1-[(2-fluorophenyl)methyl]-1H-pyrazol-4-yl}-1-[2-(2-oxo-1,3-oxazinan-3-yl)ethyl]urea
• IUPAC传统名: 3-{1-[(2-fluorophenyl)methyl]pyrazol-4-yl}-1-[2-(2-oxo-1,3-oxazinan-3-yl)ethyl]urea
• 别名: N-[1-(2-fluorobenzyl)-1H-pyrazol-4-yl]-N'-[2-(2-oxo-1,3-oxazinan-3-yl)ethyl]urea

理论计算性质

JChem

• Acid pKa: 11.407355
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.149368
• LogD (pH = 7.4): 1.1493459
• Log P: 1.1493866
• 摩尔折射率: 105.0371 cm^3
• 极化性: 34.678776 Å^3
• 极化表面积: 88.49 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: 1.25
• LOG S: -2.9
• 极化表面积: 88.49 Å^2
• 可自由旋转的化学键: 6