3-(2-{[3-methyl-5-(trifluoromethyl)-1H-pyrazol-1-yl]methyl}propyl)-1-{[1,2,4]triazolo[4,3-a]pyridin-8-yl}urea

• ChemBase编号: 752711
• 分子式: C16H18F3N7O
• 平均质量: 381.3556296
• 单一同位素质量: 381.15249289
• SMILES: c1(n(nc(c1)C)CC(CNC(=O)Nc1c2n(cnn2)ccc1)C)C(F)(F)F
• Canonical SMILES: CC(Cn1nc(cc1C(F)(F)F)C)CNC(=O)Nc1cccn2c1nnc2
• InChI: InChI=1S/C16H18F3N7O/c1-10(8-26-13(16(17,18)19)6-11(2)24-26)7-20-15(27)22-12-4-3-5-25-9-21-23-14(12)25/h3-6,9-10H,7-8H2,1-2H3,(H2,20,22,27)
• InChIKey: ABQWVJCJFXXFIP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-{[3-methyl-5-(trifluoromethyl)-1H-pyrazol-1-yl]methyl}propyl)-1-{[1,2,4]triazolo[4,3-a]pyridin-8-yl}urea
• IUPAC传统名: 3-(2-{[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]methyl}propyl)-1-{[1,2,4]triazolo[4,3-a]pyridin-8-yl}urea
• 别名: N-{2-methyl-3-[3-methyl-5-(trifluoromethyl)-1H-pyrazol-1-yl]propyl}-N'-[1,2,4]triazolo[4,3-a]pyridin-8-ylurea

理论计算性质

JChem

• Acid pKa: 11.09107
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.624471
• LogD (pH = 7.4): 0.6249317
• Log P: 0.62502265
• 摩尔折射率: 107.3059 cm^3
• 极化性: 33.38216 Å^3
• 极化表面积: 89.14 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: 1.83
• LOG S: -3.54
• 极化表面积: 89.14 Å^2
• 可自由旋转的化学键: 6