3-{1-[(3-fluorophenyl)methyl]-4-methyl-1H-pyrazol-5-yl}-1-methyl-1-[3-(1-methyl-1H-imidazol-2-yl)propyl]urea

• ChemBase编号: 764826
• 分子式: C20H25FN6O
• 平均质量: 384.4505032
• 单一同位素质量: 384.20738767
• SMILES: c1(NC(=O)N(CCCc2n(ccn2)C)C)n(ncc1C)Cc1cc(F)ccc1
• Canonical SMILES: Fc1cccc(c1)Cn1ncc(c1NC(=O)N(CCCc1nccn1C)C)C
• InChI: InChI=1S/C20H25FN6O/c1-15-13-23-27(14-16-6-4-7-17(21)12-16)19(15)24-20(28)26(3)10-5-8-18-22-9-11-25(18)2/h4,6-7,9,11-13H,5,8,10,14H2,1-3H3,(H,24,28)
• InChIKey: KREXZNNSDUVMBK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{1-[(3-fluorophenyl)methyl]-4-methyl-1H-pyrazol-5-yl}-1-methyl-1-[3-(1-methyl-1H-imidazol-2-yl)propyl]urea
• IUPAC传统名: 3-{2-[(3-fluorophenyl)methyl]-4-methylpyrazol-3-yl}-1-methyl-1-[3-(1-methylimidazol-2-yl)propyl]urea
• 别名: N'-[1-(3-fluorobenzyl)-4-methyl-1H-pyrazol-5-yl]-N-methyl-N-[3-(1-methyl-1H-imidazol-2-yl)propyl]urea

理论计算性质

JChem

• Acid pKa: 13.773734
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.9174176
• LogD (pH = 7.4): 2.6124778
• Log P: 2.6510298
• 摩尔折射率: 118.6635 cm^3
• 极化性: 39.651886 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: 1.9
• LOG S: -3.62
• 极化表面积: 67.98 Å^2
• 可自由旋转的化学键: 7