1-(6-cyanopyridin-3-yl)-3-(2-{[3-methyl-5-(trifluoromethyl)-1H-pyrazol-1-yl]methyl}propyl)urea

• ChemBase编号: 736342
• 分子式: C16H17F3N6O
• 平均质量: 366.3409896
• 单一同位素质量: 366.14159385
• SMILES: c1(n(nc(c1)C)CC(CNC(=O)Nc1cnc(C#N)cc1)C)C(F)(F)F
• Canonical SMILES: N#Cc1ccc(cn1)NC(=O)NCC(Cn1nc(cc1C(F)(F)F)C)C
• InChI: InChI=1S/C16H17F3N6O/c1-10(9-25-14(16(17,18)19)5-11(2)24-25)7-22-15(26)23-13-4-3-12(6-20)21-8-13/h3-5,8,10H,7,9H2,1-2H3,(H2,22,23,26)
• InChIKey: GOTMTZHVWCOJMP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(6-cyanopyridin-3-yl)-3-(2-{[3-methyl-5-(trifluoromethyl)-1H-pyrazol-1-yl]methyl}propyl)urea
• IUPAC传统名: 1-(6-cyanopyridin-3-yl)-3-(2-{[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]methyl}propyl)urea
• 别名: N-(6-cyanopyridin-3-yl)-N'-{2-methyl-3-[3-methyl-5-(trifluoromethyl)-1H-pyrazol-1-yl]propyl}urea

理论计算性质

JChem

• Acid pKa: 12.144205
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.8230903
• LogD (pH = 7.4): 1.8234329
• Log P: 1.8234448
• 摩尔折射率: 100.404 cm^3
• 极化性: 32.205975 Å^3
• 极化表面积: 95.63 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: 4
• 质子供体: 2
• Log P: 2.68
• LOG S: -4.42
• 极化表面积: 95.63 Å^2
• 可自由旋转的化学键: 6