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

• ChemBase编号: 513426
• 分子式: C27H26N6O3
• 平均质量: 482.53374
• 单一同位素质量: 482.20663872
• SMILES: c12c(nn(c1CCN(C2)C(=O)c1cnccc1)Cc1ncccc1)C(=O)NCc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)CNC(=O)c1nn(c2c1CN(CC2)C(=O)c1cccnc1)Cc1ccccn1
• InChI: InChI=1S/C27H26N6O3/c1-36-22-9-7-19(8-10-22)15-30-26(34)25-23-18-32(27(35)20-5-4-12-28-16-20)14-11-24(23)33(31-25)17-21-6-2-3-13-29-21/h2-10,12-13,16H,11,14-15,17-18H2,1H3,(H,30,34)
• InChIKey: LKMLIRVDZVOZMW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(4-methoxyphenyl)methyl]-1-(pyridin-2-ylmethyl)-5-(pyridine-3-carbonyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• IUPAC传统名: N-[(4-methoxyphenyl)methyl]-1-(pyridin-2-ylmethyl)-5-(pyridine-3-carbonyl)-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• 别名: N-(4-methoxybenzyl)-5-(3-pyridinylcarbonyl)-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: 13.978512
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.4934949
• LogD (pH = 7.4): 1.5515403
• Log P: 1.5523282
• 摩尔折射率: 146.1988 cm^3
• 极化性: 50.719963 Å^3
• 极化表面积: 102.24 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: 1
• Log P: 1.31
• LOG S: -5.96
• 极化表面积: 102.24 Å^2
• 可自由旋转的化学键: 6