6-[3-cyclopentyl-1-(2,2,2-trifluoroethyl)-1H-1,2,4-triazol-5-yl]-2-methyl-2H,3H,5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyridin-3-one

• ChemBase编号: 443563
• 分子式: C16H21F3N6O
• 平均质量: 370.3727496
• 单一同位素质量: 370.17289398
• SMILES: n12c(=O)n(nc1CCC(c1nc(nn1CC(F)(F)F)C1CCCC1)C2)C
• Canonical SMILES: Cn1nc2n(c1=O)CC(CC2)c1nc(nn1CC(F)(F)F)C1CCCC1
• InChI: InChI=1S/C16H21F3N6O/c1-23-15(26)24-8-11(6-7-12(24)21-23)14-20-13(10-4-2-3-5-10)22-25(14)9-16(17,18)19/h10-11H,2-9H2,1H3
• InChIKey: PXOMIQYCARJJEB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[3-cyclopentyl-1-(2,2,2-trifluoroethyl)-1H-1,2,4-triazol-5-yl]-2-methyl-2H,3H,5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyridin-3-one
• IUPAC传统名: 6-[5-cyclopentyl-2-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]-2-methyl-5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyridin-3-one
• 别名: 6-[3-cyclopentyl-1-(2,2,2-trifluoroethyl)-1H-1,2,4-triazol-5-yl]-2-methyl-5,6,7,8-tetrahydro[1,2,4]triazolo[4,3-a]pyridin-3(2H)-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.7008502
• LogD (pH = 7.4): 3.7008893
• Log P: 3.7008898
• 摩尔折射率: 99.1494 cm^3
• 极化性: 32.242844 Å^3
• 极化表面积: 66.62 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.31
• LOG S: -3.48
• 极化表面积: 70.53 Å^2
• 可自由旋转的化学键: 4