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

• ChemBase编号: 629878
• 分子式: C19H23FN6O
• 平均质量: 370.4239232
• 单一同位素质量: 370.19173761
• SMILES: c1(n(ncc1)Cc1cc(F)ccc1)NC(=O)NCCCn1nc(cc1C)C
• Canonical SMILES: O=C(Nc1ccnn1Cc1cccc(c1)F)NCCCn1nc(cc1C)C
• InChI: InChI=1S/C19H23FN6O/c1-14-11-15(2)25(24-14)10-4-8-21-19(27)23-18-7-9-22-26(18)13-16-5-3-6-17(20)12-16/h3,5-7,9,11-12H,4,8,10,13H2,1-2H3,(H2,21,23,27)
• InChIKey: OISJQRJEYNJLDM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 极化表面积: 76.77 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• Acid pKa: 13.305856
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.1027648
• LogD (pH = 7.4): 2.105845
• Log P: 2.105885
• 摩尔折射率: 125.0791 cm^3
• 极化性: 37.811356 Å^3

Provided by Chembridge

• 极化表面积: 76.77 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 3
• 质子供体: 2
• Log P: 2.79
• LOG S: -4.28