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

• ChemBase编号: 862886
• 分子式: C22H25N5OS
• 平均质量: 407.5318
• 单一同位素质量: 407.17798145
• SMILES: c12c(nn(c1CCN(C2)C1CCC1)Cc1ccccc1)C(=O)NCc1nccs1
• Canonical SMILES: O=C(c1nn(c2c1CN(CC2)C1CCC1)Cc1ccccc1)NCc1nccs1
• InChI: InChI=1S/C22H25N5OS/c28-22(24-13-20-23-10-12-29-20)21-18-15-26(17-7-4-8-17)11-9-19(18)27(25-21)14-16-5-2-1-3-6-16/h1-3,5-6,10,12,17H,4,7-9,11,13-15H2,(H,24,28)
• InChIKey: SLWUTMWKOAQGAE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-benzyl-5-cyclobutyl-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-cyclobutyl-N-(1,3-thiazol-2-ylmethyl)-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• 别名: 1-benzyl-5-cyclobutyl-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: 13.807499
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.5451115
• LogD (pH = 7.4): 2.2171133
• Log P: 2.624896
• 摩尔折射率: 125.9775 cm^3
• 极化性: 43.426067 Å^3
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.56
• LOG S: -5.36
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 6