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

• ChemBase编号: 634828
• 分子式: C25H27N5O2S
• 平均质量: 461.57918
• 单一同位素质量: 461.18854613
• SMILES: c12c(nn(c1CCN(C2)Cc1nc2c(s1)cccc2)CCO)C(=O)NC(c1ccccc1)C
• Canonical SMILES: OCCn1nc(c2c1CCN(C2)Cc1nc2c(s1)cccc2)C(=O)NC(c1ccccc1)C
• InChI: InChI=1S/C25H27N5O2S/c1-17(18-7-3-2-4-8-18)26-25(32)24-19-15-29(12-11-21(19)30(28-24)13-14-31)16-23-27-20-9-5-6-10-22(20)33-23/h2-10,17,31H,11-16H2,1H3,(H,26,32)
• InChIKey: LWUNDOUPRHUWKE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.166881
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.1836007
• LogD (pH = 7.4): 2.8987894
• Log P: 2.9226692
• 摩尔折射率: 140.7387 cm^3
• 极化性: 50.443386 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: 2.95
• LOG S: -5.52
• 极化表面积: 83.28 Å^2
• 可自由旋转的化学键: 7