methyl 3-{1-benzyl-3-[(1,3-thiazol-2-ylmethyl)carbamoyl]-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl}propanoate

• ChemBase编号: 486364
• 分子式: C22H25N5O3S
• 平均质量: 439.5306
• 单一同位素质量: 439.16781069
• SMILES: c12c(nn(c1CCN(C2)CCC(=O)OC)Cc1ccccc1)C(=O)NCc1nccs1
• Canonical SMILES: COC(=O)CCN1CCc2c(C1)c(nn2Cc1ccccc1)C(=O)NCc1nccs1
• InChI: InChI=1S/C22H25N5O3S/c1-30-20(28)8-11-26-10-7-18-17(15-26)21(22(29)24-13-19-23-9-12-31-19)25-27(18)14-16-5-3-2-4-6-16/h2-6,9,12H,7-8,10-11,13-15H2,1H3,(H,24,29)
• InChIKey: XXIHAOLPLWIVAU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-{1-benzyl-3-[(1,3-thiazol-2-ylmethyl)carbamoyl]-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl}propanoate
• IUPAC传统名: methyl 3-{1-benzyl-3-[(1,3-thiazol-2-ylmethyl)carbamoyl]-4H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl}propanoate
• 别名: methyl 3-(1-benzyl-3-{[(1,3-thiazol-2-ylmethyl)amino]carbonyl}-1,4,6,7-tetrahydro-5H-pyrazolo[4,3-c]pyridin-5-yl)propanoate

理论计算性质

JChem

• Acid pKa: 13.807588
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.039551754
• LogD (pH = 7.4): 1.4220687
• Log P: 1.5756531
• 摩尔折射率: 129.7184 cm^3
• 极化性: 44.959705 Å^3
• 极化表面积: 89.35 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 1.85
• LOG S: -5.01
• 极化表面积: 89.35 Å^2
• 可自由旋转的化学键: 8