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

• ChemBase编号: 706380
• 分子式: C21H25F3N4O2
• 平均质量: 422.4440096
• 单一同位素质量: 422.19296072
• SMILES: c1(c2c(n(n1)CCC(F)(F)F)CCN(C2)Cc1cc2c(OCC2)cc1)C(=O)N(C)C
• Canonical SMILES: CN(C(=O)c1nn(c2c1CN(CC2)Cc1ccc2c(c1)CCO2)CCC(F)(F)F)C
• InChI: InChI=1S/C21H25F3N4O2/c1-26(2)20(29)19-16-13-27(12-14-3-4-18-15(11-14)6-10-30-18)8-5-17(16)28(25-19)9-7-21(22,23)24/h3-4,11H,5-10,12-13H2,1-2H3
• InChIKey: NMQUZLCWVISGHH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(2,3-dihydro-1-benzofuran-5-ylmethyl)-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-(2,3-dihydro-1-benzofuran-5-ylmethyl)-N,N-dimethyl-1-(3,3,3-trifluoropropyl)-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• 别名: 5-(2,3-dihydro-1-benzofuran-5-ylmethyl)-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: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.7077912
• LogD (pH = 7.4): 2.0303845
• Log P: 2.159294
• 摩尔折射率: 119.5887 cm^3
• 极化性: 39.614765 Å^3
• 极化表面积: 50.6 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: 5
• 质子供体: 0
• Log P: 1.41
• LOG S: -4.43
• 极化表面积: 50.6 Å^2
• 可自由旋转的化学键: 5