N-{2-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]ethyl}-4H,5H,6H,7H-pyrazolo[1,5-a]pyridine-3-carboxamide

• ChemBase编号: 843418
• 分子式: C16H18F3N5O
• 平均质量: 353.3422296
• 单一同位素质量: 353.14634488
• SMILES: c1(c2n(nc1)CCCC2)C(=O)NCCc1nc(C(F)(F)F)cc(n1)C
• Canonical SMILES: Cc1nc(CCNC(=O)c2cnn3c2CCCC3)nc(c1)C(F)(F)F
• InChI: InChI=1S/C16H18F3N5O/c1-10-8-13(16(17,18)19)23-14(22-10)5-6-20-15(25)11-9-21-24-7-3-2-4-12(11)24/h8-9H,2-7H2,1H3,(H,20,25)
• InChIKey: WLIHJBKRYZJBEA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]ethyl}-4H,5H,6H,7H-pyrazolo[1,5-a]pyridine-3-carboxamide
• IUPAC传统名: N-{2-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]ethyl}-4H,5H,6H,7H-pyrazolo[1,5-a]pyridine-3-carboxamide
• 别名: N-{2-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]ethyl}-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 13.714214
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.853875
• LogD (pH = 7.4): 1.8539305
• Log P: 1.8539313
• 摩尔折射率: 97.1598 cm^3
• 极化性: 30.952477 Å^3
• 极化表面积: 72.7 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.76
• LOG S: -3.28
• 极化表面积: 72.7 Å^2
• 可自由旋转的化学键: 4