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

• ChemBase编号: 480811
• 分子式: C19H23FN6O
• 平均质量: 370.4239232
• 单一同位素质量: 370.19173761
• SMILES: C(=O)(Nc1cn(nc1)Cc1c(F)cccc1)N(Cc1n(ccn1)C)CCC
• Canonical SMILES: CCCN(C(=O)Nc1cnn(c1)Cc1ccccc1F)Cc1nccn1C
• InChI: InChI=1S/C19H23FN6O/c1-3-9-25(14-18-21-8-10-24(18)2)19(27)23-16-11-22-26(13-16)12-15-6-4-5-7-17(15)20/h4-8,10-11,13H,3,9,12,14H2,1-2H3,(H,23,27)
• InChIKey: GEJNNXRQKPDHTP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.281203
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.8538207
• LogD (pH = 7.4): 2.384291
• Log P: 2.401974
• 摩尔折射率: 114.1872 cm^3
• 极化性: 37.89217 Å^3
• 极化表面积: 67.98 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.89
• LOG S: -3.52
• 极化表面积: 67.98 Å^2
• 可自由旋转的化学键: 7