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

• ChemBase编号: 758167
• 分子式: C23H30N6O2
• 平均质量: 422.5233
• 单一同位素质量: 422.24302423
• SMILES: c1(c2c(n(n1)CCc1ccc(cc1)OC)CCN(C2)Cc1cn(nc1)C)C(=O)N(C)C
• Canonical SMILES: COc1ccc(cc1)CCn1nc(c2c1CCN(C2)Cc1cnn(c1)C)C(=O)N(C)C
• InChI: InChI=1S/C23H30N6O2/c1-26(2)23(30)22-20-16-28(15-18-13-24-27(3)14-18)11-10-21(20)29(25-22)12-9-17-5-7-19(31-4)8-6-17/h5-8,13-14H,9-12,15-16H2,1-4H3
• InChIKey: UZXHYDJPXYRQKS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(4-methoxyphenyl)ethyl]-N,N-dimethyl-5-[(1-methyl-1H-pyrazol-4-yl)methyl]-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-[(1-methylpyrazol-4-yl)methyl]-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• 别名: 1-[2-(4-methoxyphenyl)ethyl]-N,N-dimethyl-5-[(1-methyl-1H-pyrazol-4-yl)methyl]-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine-3-carboxamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.74605006
• LogD (pH = 7.4): 1.7163581
• Log P: 1.7653298
• 摩尔折射率: 144.6482 cm^3
• 极化性: 45.545044 Å^3
• 极化表面积: 68.42 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: 7
• 质子供体: 0
• Log P: 1.02
• LOG S: -3.75
• 极化表面积: 68.42 Å^2
• 可自由旋转的化学键: 6