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

• ChemBase编号: 422988
• 分子式: C27H28N6O2
• 平均质量: 468.55022
• 单一同位素质量: 468.22737417
• SMILES: c12c(nn(c1CCN(C2)Cc1ncccc1)Cc1ncccc1)C(=O)NCc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)CNC(=O)c1nn(c2c1CN(CC2)Cc1ccccn1)Cc1ccccn1
• InChI: InChI=1S/C27H28N6O2/c1-35-23-10-8-20(9-11-23)16-30-27(34)26-24-19-32(17-21-6-2-4-13-28-21)15-12-25(24)33(31-26)18-22-7-3-5-14-29-22/h2-11,13-14H,12,15-19H2,1H3,(H,30,34)
• InChIKey: OTJOIAIYPZSLDY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.095592
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.7278072
• LogD (pH = 7.4): 2.264634
• Log P: 2.2772045
• 摩尔折射率: 145.3475 cm^3
• 极化性: 51.158966 Å^3
• 极化表面积: 85.17 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: 1
• Log P: 1.86
• LOG S: -5.36
• 极化表面积: 85.17 Å^2
• 可自由旋转的化学键: 7