1-[2-(4-methoxyphenyl)ethyl]-N,N-dimethyl-5-(4,4,4-trifluorobutan-2-yl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide

• ChemBase编号: 721820
• 分子式: C22H29F3N4O2
• 平均质量: 438.4864696
• 单一同位素质量: 438.22426085
• SMILES: c1(c2c(n(n1)CCc1ccc(cc1)OC)CCN(C2)C(CC(F)(F)F)C)C(=O)N(C)C
• Canonical SMILES: COc1ccc(cc1)CCn1nc(c2c1CCN(C2)C(CC(F)(F)F)C)C(=O)N(C)C
• InChI: InChI=1S/C22H29F3N4O2/c1-15(13-22(23,24)25)28-11-10-19-18(14-28)20(21(30)27(2)3)26-29(19)12-9-16-5-7-17(31-4)8-6-16/h5-8,15H,9-14H2,1-4H3
• InChIKey: IZHQUBBRCFRJRU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(4-methoxyphenyl)ethyl]-N,N-dimethyl-5-(4,4,4-trifluorobutan-2-yl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• IUPAC传统名: 1-[2-(4-methoxyphenyl)ethyl]-N,N-dimethyl-5-(4,4,4-trifluorobutan-2-yl)-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• 别名: 1-[2-(4-methoxyphenyl)ethyl]-N,N-dimethyl-5-(3,3,3-trifluoro-1-methylpropyl)-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): 1.4928293
• LogD (pH = 7.4): 2.7148802
• Log P: 2.8122005
• 摩尔折射率: 125.4529 cm^3
• 极化性: 42.14586 Å^3
• 极化表面积: 50.6 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: 5
• 质子供体: 0
• Log P: 1.92
• LOG S: -4.42
• 极化表面积: 50.6 Å^2
• 可自由旋转的化学键: 6