3-(4-ethyl-1,3-dimethyl-1H-pyrazol-5-yl)-1-[(6-fluoro-1H-1,3-benzodiazol-2-yl)methyl]-1-methylurea

• ChemBase编号: 598895
• 分子式: C17H21FN6O
• 平均质量: 344.3866432
• 单一同位素质量: 344.17608754
• SMILES: c1(NC(=O)N(Cc2nc3c([nH]2)cc(cc3)F)C)c(c(nn1C)C)CC
• Canonical SMILES: CCc1c(C)nn(c1NC(=O)N(Cc1nc2c([nH]1)cc(cc2)F)C)C
• InChI: InChI=1S/C17H21FN6O/c1-5-12-10(2)22-24(4)16(12)21-17(25)23(3)9-15-19-13-7-6-11(18)8-14(13)20-15/h6-8H,5,9H2,1-4H3,(H,19,20)(H,21,25)
• InChIKey: ZQKKITQKASZDCH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4-ethyl-1,3-dimethyl-1H-pyrazol-5-yl)-1-[(6-fluoro-1H-1,3-benzodiazol-2-yl)methyl]-1-methylurea
• IUPAC传统名: 3-(4-ethyl-2,5-dimethylpyrazol-3-yl)-1-[(5-fluoro-3H-1,3-benzodiazol-2-yl)methyl]-1-methylurea
• 别名: N'-(4-ethyl-1,3-dimethyl-1H-pyrazol-5-yl)-N-[(6-fluoro-1H-benzimidazol-2-yl)methyl]-N-methylurea

理论计算性质

JChem

• Acid pKa: 11.067224
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.007901
• LogD (pH = 7.4): 2.1555095
• Log P: 2.1578739
• 摩尔折射率: 104.848 cm^3
• 极化性: 35.7039 Å^3
• 极化表面积: 78.84 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.64
• LOG S: -3.97
• 极化表面积: 78.84 Å^2
• 可自由旋转的化学键: 4