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

• ChemBase编号: 439967
• 分子式: C28H29N5O3
• 平均质量: 483.56156
• 单一同位素质量: 483.22703981
• SMILES: c12c(nn(c1CCN(C2)Cc1ccc(cc1)O)Cc1ncccc1)C(=O)NCc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)CNC(=O)c1nn(c2c1CN(CC2)Cc1ccc(cc1)O)Cc1ccccn1
• InChI: InChI=1S/C28H29N5O3/c1-36-24-11-7-20(8-12-24)16-30-28(35)27-25-19-32(17-21-5-9-23(34)10-6-21)15-13-26(25)33(31-27)18-22-4-2-3-14-29-22/h2-12,14,34H,13,15-19H2,1H3,(H,30,35)
• InChIKey: LPSAXYLYDDRUPW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.490441
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.6762277
• LogD (pH = 7.4): 2.9915967
• Log P: 3.1098397
• 摩尔折射率: 150.0075 cm^3
• 极化性: 52.661377 Å^3
• 极化表面积: 92.51 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: 7
• 质子供体: 2
• Log P: 2.69
• LOG S: -5.64
• 极化表面积: 92.51 Å^2
• 可自由旋转的化学键: 7