1-[1-(3,5-dimethyl-1H-pyrazol-1-yl)propan-2-yl]-3-{1-[(3-fluorophenyl)methyl]-1H-pyrazol-5-yl}urea

• ChemBase编号: 517903
• 分子式: C19H23FN6O
• 平均质量: 370.4239232
• 单一同位素质量: 370.19173761
• SMILES: n1(nc(cc1C)C)CC(NC(=O)Nc1n(ncc1)Cc1cc(F)ccc1)C
• Canonical SMILES: CC(Cn1nc(cc1C)C)NC(=O)Nc1ccnn1Cc1cccc(c1)F
• InChI: InChI=1S/C19H23FN6O/c1-13-9-15(3)25(24-13)11-14(2)22-19(27)23-18-7-8-21-26(18)12-16-5-4-6-17(20)10-16/h4-10,14H,11-12H2,1-3H3,(H2,22,23,27)
• InChIKey: UPDGSTAHIJLAOF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[1-(3,5-dimethyl-1H-pyrazol-1-yl)propan-2-yl]-3-{1-[(3-fluorophenyl)methyl]-1H-pyrazol-5-yl}urea
• IUPAC传统名: 1-[1-(3,5-dimethylpyrazol-1-yl)propan-2-yl]-3-{2-[(3-fluorophenyl)methyl]pyrazol-3-yl}urea
• 别名: N-[2-(3,5-dimethyl-1H-pyrazol-1-yl)-1-methylethyl]-N'-[1-(3-fluorobenzyl)-1H-pyrazol-5-yl]urea

理论计算性质

JChem

• Acid pKa: 13.285705
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.4594777
• LogD (pH = 7.4): 2.4624615
• Log P: 2.4625003
• 摩尔折射率: 124.6325 cm^3
• 极化性: 37.81129 Å^3
• 极化表面积: 76.77 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: 3
• 质子供体: 2
• Log P: 2.92
• LOG S: -4.39
• 极化表面积: 76.77 Å^2
• 可自由旋转的化学键: 6