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

• ChemBase编号: 579300
• 分子式: C24H25N5O2S
• 平均质量: 447.5526
• 单一同位素质量: 447.17289607
• SMILES: c12c(nn(c1CCN(C2)Cc1nc2c(s1)cccc2)CCO)C(=O)NCc1ccccc1
• Canonical SMILES: OCCn1nc(c2c1CCN(C2)Cc1nc2c(s1)cccc2)C(=O)NCc1ccccc1
• InChI: InChI=1S/C24H25N5O2S/c30-13-12-29-20-10-11-28(16-22-26-19-8-4-5-9-21(19)32-22)15-18(20)23(27-29)24(31)25-14-17-6-2-1-3-7-17/h1-9,30H,10-16H2,(H,25,31)
• InChIKey: YUKSMVJQAUHKCD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.06102
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.7669803
• LogD (pH = 7.4): 2.4822114
• Log P: 2.5060942
• 摩尔折射率: 136.3199 cm^3
• 极化性: 48.602303 Å^3
• 极化表面积: 83.28 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: 2
• Log P: 2.64
• LOG S: -5.11
• 极化表面积: 83.28 Å^2
• 可自由旋转的化学键: 7