3-{1-[(3-fluorophenyl)methyl]-1H-pyrazol-5-yl}-1-(oxolan-3-ylmethyl)urea

• ChemBase编号: 590832
• 分子式: C16H19FN4O2
• 平均质量: 318.3460632
• 单一同位素质量: 318.14920409
• SMILES: c1(n(ncc1)Cc1cc(F)ccc1)NC(=O)NCC1COCC1
• Canonical SMILES: O=C(Nc1ccnn1Cc1cccc(c1)F)NCC1COCC1
• InChI: InChI=1S/C16H19FN4O2/c17-14-3-1-2-12(8-14)10-21-15(4-6-19-21)20-16(22)18-9-13-5-7-23-11-13/h1-4,6,8,13H,5,7,9-11H2,(H2,18,20,22)
• InChIKey: XGBXQWZUMXCMMD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{1-[(3-fluorophenyl)methyl]-1H-pyrazol-5-yl}-1-(oxolan-3-ylmethyl)urea
• IUPAC传统名: 3-{2-[(3-fluorophenyl)methyl]pyrazol-3-yl}-1-(oxolan-3-ylmethyl)urea
• 别名: N-[1-(3-fluorobenzyl)-1H-pyrazol-5-yl]-N'-(tetrahydrofuran-3-ylmethyl)urea

理论计算性质

JChem

• Acid pKa: 13.304692
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.504127
• LogD (pH = 7.4): 1.5041865
• Log P: 1.5041877
• 摩尔折射率: 96.0738 cm^3
• 极化性: 31.560244 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: 1.39
• LOG S: -2.71
• 极化表面积: 68.18 Å^2
• 可自由旋转的化学键: 5