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

• ChemBase编号: 382328
• 分子式: C26H25N5O3S
• 平均质量: 487.5734
• 单一同位素质量: 487.16781069
• SMILES: c12c(nn(c1CCN(C2)C(=O)c1sccc1)Cc1ncccc1)C(=O)NCc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)CNC(=O)c1nn(c2c1CN(CC2)C(=O)c1cccs1)Cc1ccccn1
• InChI: InChI=1S/C26H25N5O3S/c1-34-20-9-7-18(8-10-20)15-28-25(32)24-21-17-30(26(33)23-6-4-14-35-23)13-11-22(21)31(29-24)16-19-5-2-3-12-27-19/h2-10,12,14H,11,13,15-17H2,1H3,(H,28,32)
• InChIKey: ULSQHJFIJPPICL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.978509
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.6289678
• LogD (pH = 7.4): 2.6821563
• Log P: 2.682882
• 摩尔折射率: 145.2456 cm^3
• 极化性: 50.301754 Å^3
• 极化表面积: 89.35 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: 6
• 质子供体: 1
• Log P: 2.41
• LOG S: -6.72
• 极化表面积: 89.35 Å^2
• 可自由旋转的化学键: 6