N-(2-methoxyethyl)-5-[(3-methoxyphenyl)methyl]-1-(3-methylbutyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide

• ChemBase编号: 603116
• 分子式: C23H34N4O3
• 平均质量: 414.54106
• 单一同位素质量: 414.26309097
• SMILES: c12c(nn(c1CCN(C2)Cc1cc(OC)ccc1)CCC(C)C)C(=O)NCCOC
• Canonical SMILES: COCCNC(=O)c1nn(c2c1CN(CC2)Cc1cccc(c1)OC)CCC(C)C
• InChI: InChI=1S/C23H34N4O3/c1-17(2)8-12-27-21-9-11-26(15-18-6-5-7-19(14-18)30-4)16-20(21)22(25-27)23(28)24-10-13-29-3/h5-7,14,17H,8-13,15-16H2,1-4H3,(H,24,28)
• InChIKey: FTXMAUOXPNVQEB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-methoxyethyl)-5-[(3-methoxyphenyl)methyl]-1-(3-methylbutyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• IUPAC传统名: N-(2-methoxyethyl)-5-[(3-methoxyphenyl)methyl]-1-(3-methylbutyl)-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• 别名: 5-(3-methoxybenzyl)-N-(2-methoxyethyl)-1-(3-methylbutyl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 14.083222
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.2405193
• LogD (pH = 7.4): 2.5426323
• Log P: 2.664602
• 摩尔折射率: 130.9462 cm^3
• 极化性: 45.51464 Å^3
• 极化表面积: 68.62 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 3.17
• LOG S: -4.57
• 极化表面积: 68.62 Å^2
• 可自由旋转的化学键: 7