5-cyclohexyl-N,N-dimethyl-1-(3,3,3-trifluoropropyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide

• ChemBase编号: 591838
• 分子式: C18H27F3N4O
• 平均质量: 372.4283896
• 单一同位素质量: 372.21369616
• SMILES: c1(c2c(n(n1)CCC(F)(F)F)CCN(C2)C1CCCCC1)C(=O)N(C)C
• Canonical SMILES: CN(C(=O)c1nn(c2c1CN(CC2)C1CCCCC1)CCC(F)(F)F)C
• InChI: InChI=1S/C18H27F3N4O/c1-23(2)17(26)16-14-12-24(13-6-4-3-5-7-13)10-8-15(14)25(22-16)11-9-18(19,20)21/h13H,3-12H2,1-2H3
• InChIKey: LMMAFPFSSCHYJM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-cyclohexyl-N,N-dimethyl-1-(3,3,3-trifluoropropyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• IUPAC传统名: 5-cyclohexyl-N,N-dimethyl-1-(3,3,3-trifluoropropyl)-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• 别名: 5-cyclohexyl-N,N-dimethyl-1-(3,3,3-trifluoropropyl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine-3-carboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.3896221
• LogD (pH = 7.4): 1.4017847
• Log P: 2.2941513
• 摩尔折射率: 106.2175 cm^3
• 极化性: 34.955708 Å^3
• 极化表面积: 41.37 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: 0
• Log P: 1.53
• LOG S: -4.28
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 4