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

• ChemBase编号: 862479
• 分子式: C21H23N5O3S
• 平均质量: 425.50402
• 单一同位素质量: 425.15216062
• SMILES: c12c(nn(c1CCN(C2)CC(=O)OC)Cc1ccccc1)C(=O)NCc1nccs1
• Canonical SMILES: COC(=O)CN1CCc2c(C1)c(nn2Cc1ccccc1)C(=O)NCc1nccs1
• InChI: InChI=1S/C21H23N5O3S/c1-29-19(27)14-25-9-7-17-16(13-25)20(21(28)23-11-18-22-8-10-30-18)24-26(17)12-15-5-3-2-4-6-15/h2-6,8,10H,7,9,11-14H2,1H3,(H,23,28)
• InChIKey: CLSIALQZMHACPS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.807461
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.2325642
• LogD (pH = 7.4): 1.3371307
• Log P: 1.3386403
• 摩尔折射率: 125.019 cm^3
• 极化性: 43.126106 Å^3
• 极化表面积: 89.35 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 1.65
• LOG S: -4.43
• 极化表面积: 89.35 Å^2
• 可自由旋转的化学键: 7