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

• ChemBase编号: 334201
• 分子式: C21H25F3N4O3
• 平均质量: 438.4434096
• 单一同位素质量: 438.18787534
• SMILES: c1(c2c(n(n1)CCC(F)(F)F)CCN(C(=O)C(c1ccccc1)OC)C2)C(=O)N(C)C
• Canonical SMILES: COC(C(=O)N1CCc2c(C1)c(nn2CCC(F)(F)F)C(=O)N(C)C)c1ccccc1
• InChI: InChI=1S/C21H25F3N4O3/c1-26(2)19(29)17-15-13-27(20(30)18(31-3)14-7-5-4-6-8-14)11-9-16(15)28(25-17)12-10-21(22,23)24/h4-8,18H,9-13H2,1-3H3
• InChIKey: GEIVOILRFHOOQS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(2-methoxy-2-phenylacetyl)-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-methoxy-2-phenylacetyl)-N,N-dimethyl-1-(3,3,3-trifluoropropyl)-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• 别名: 5-[methoxy(phenyl)acetyl]-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): 1.5817089
• LogD (pH = 7.4): 1.5817095
• Log P: 1.5817095
• 摩尔折射率: 120.2858 cm^3
• 极化性: 40.266926 Å^3
• 极化表面积: 67.67 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.49
• LOG S: -4.17
• 极化表面积: 67.67 Å^2
• 可自由旋转的化学键: 5