5-(2,2-diphenylethyl)-N,N-dimethyl-1-(3,3,3-trifluoropropyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide

• ChemBase编号: 521628
• 分子式: C26H29F3N4O
• 平均质量: 470.5298696
• 单一同位素质量: 470.22934623
• SMILES: c1(c2c(n(n1)CCC(F)(F)F)CCN(C2)CC(c1ccccc1)c1ccccc1)C(=O)N(C)C
• Canonical SMILES: CN(C(=O)c1nn(c2c1CN(CC2)CC(c1ccccc1)c1ccccc1)CCC(F)(F)F)C
• InChI: InChI=1S/C26H29F3N4O/c1-31(2)25(34)24-22-18-32(15-13-23(22)33(30-24)16-14-26(27,28)29)17-21(19-9-5-3-6-10-19)20-11-7-4-8-12-20/h3-12,21H,13-18H2,1-2H3
• InChIKey: ABZKAPWBBASOKK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(2,2-diphenylethyl)-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-(2,2-diphenylethyl)-N,N-dimethyl-1-(3,3,3-trifluoropropyl)-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• 别名: 5-(2,2-diphenylethyl)-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): 1.0454085
• LogD (pH = 7.4): 2.7848232
• Log P: 4.1358385
• 摩尔折射率: 139.1375 cm^3
• 极化性: 47.27324 Å^3
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.98
• LOG S: -6.17
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 7