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

• ChemBase编号: 599903
• 分子式: C25H25N5O2S
• 平均质量: 459.5633
• 单一同位素质量: 459.17289607
• SMILES: c12c(nn(c1CCN(C2)Cc1cc(O)ccc1)Cc1ccccc1)C(=O)NCc1nccs1
• Canonical SMILES: Oc1cccc(c1)CN1CCc2c(C1)c(nn2Cc1ccccc1)C(=O)NCc1nccs1
• InChI: InChI=1S/C25H25N5O2S/c31-20-8-4-7-19(13-20)15-29-11-9-22-21(17-29)24(25(32)27-14-23-26-10-12-33-23)28-30(22)16-18-5-2-1-3-6-18/h1-8,10,12-13,31H,9,11,14-17H2,(H,27,32)
• InChIKey: SCODOIKPGZCGQC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-benzyl-5-[(3-hydroxyphenyl)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-hydroxyphenyl)methyl]-N-(1,3-thiazol-2-ylmethyl)-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• 别名: 1-benzyl-5-(3-hydroxybenzyl)-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: 9.417178
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.9388523
• LogD (pH = 7.4): 3.057117
• Log P: 3.1356707
• 摩尔折射率: 140.7588 cm^3
• 极化性: 48.82462 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: 2.84
• LOG S: -5.59
• 极化表面积: 83.28 Å^2
• 可自由旋转的化学键: 7