1-{1-[(2-fluorophenyl)methyl]-1H-pyrazol-4-yl}-3-[(3-methyloxetan-3-yl)methyl]urea

• ChemBase编号: 783765
• 分子式: C16H19FN4O2
• 平均质量: 318.3460632
• 单一同位素质量: 318.14920409
• SMILES: n1(ncc(c1)NC(=O)NCC1(COC1)C)Cc1c(F)cccc1
• Canonical SMILES: O=C(Nc1cnn(c1)Cc1ccccc1F)NCC1(C)COC1
• InChI: InChI=1S/C16H19FN4O2/c1-16(10-23-11-16)9-18-15(22)20-13-6-19-21(8-13)7-12-4-2-3-5-14(12)17/h2-6,8H,7,9-11H2,1H3,(H2,18,20,22)
• InChIKey: DUWBJOCBCYANIX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.409511
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.6185685
• LogD (pH = 7.4): 1.6185465
• Log P: 1.6185871
• 摩尔折射率: 96.4084 cm^3
• 极化性: 31.560928 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: 1.27
• LOG S: -2.61
• 极化表面积: 68.18 Å^2
• 可自由旋转的化学键: 5