1-benzyl-5-[(3,4-difluorophenyl)methyl]-N-(1,3-thiazol-2-ylmethyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide

• ChemBase编号: 338383
• 分子式: C25H23F2N5OS
• 平均质量: 479.5448264
• 单一同位素质量: 479.15913782
• SMILES: c12c(nn(c1CCN(C2)Cc1cc(c(cc1)F)F)Cc1ccccc1)C(=O)NCc1nccs1
• Canonical SMILES: O=C(c1nn(c2c1CN(CC2)Cc1ccc(c(c1)F)F)Cc1ccccc1)NCc1nccs1
• InChI: InChI=1S/C25H23F2N5OS/c26-20-7-6-18(12-21(20)27)14-31-10-8-22-19(16-31)24(25(33)29-13-23-28-9-11-34-23)30-32(22)15-17-4-2-1-3-5-17/h1-7,9,11-12H,8,10,13-16H2,(H,29,33)
• InChIKey: SVCBIOVYTXZAOJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-benzyl-5-[(3,4-difluorophenyl)methyl]-N-(1,3-thiazol-2-ylmethyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• IUPAC传统名: 1-benzyl-5-[(3,4-difluorophenyl)methyl]-N-(1,3-thiazol-2-ylmethyl)-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• 别名: 1-benzyl-5-(3,4-difluorobenzyl)-N-(1,3-thiazol-2-ylmethyl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 13.807488
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.0636375
• LogD (pH = 7.4): 3.7054746
• Log P: 3.72464
• 摩尔折射率: 139.2107 cm^3
• 极化性: 47.593018 Å^3
• 极化表面积: 63.05 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: 5
• 质子供体: 1
• Log P: 3.73
• LOG S: -6.53
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 7