1-{5-[3-(phenoxymethyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl]thiophen-2-yl}ethan-1-one

• ChemBase编号: 693091
• 分子式: C20H19N3O3S
• 平均质量: 381.44816
• 单一同位素质量: 381.11471248
• SMILES: c12c(n[nH]c2CCN(C(=O)c2sc(cc2)C(=O)C)C1)COc1ccccc1
• Canonical SMILES: O=C(c1ccc(s1)C(=O)C)N1CCc2c(C1)c(n[nH]2)COc1ccccc1
• InChI: InChI=1S/C20H19N3O3S/c1-13(24)18-7-8-19(27-18)20(25)23-10-9-16-15(11-23)17(22-21-16)12-26-14-5-3-2-4-6-14/h2-8H,9-12H2,1H3,(H,21,22)
• InChIKey: REJVHFRFWXABRQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{5-[3-(phenoxymethyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl]thiophen-2-yl}ethan-1-one
• IUPAC传统名: 1-{5-[3-(phenoxymethyl)-1H,4H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl]thiophen-2-yl}ethanone
• 别名: 1-(5-{[3-(phenoxymethyl)-1,4,6,7-tetrahydro-5H-pyrazolo[4,3-c]pyridin-5-yl]carbonyl}-2-thienyl)ethanone

理论计算性质

JChem

• Acid pKa: 12.229962
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.282309
• LogD (pH = 7.4): 2.282319
• Log P: 2.2823255
• 摩尔折射率: 104.1577 cm^3
• 极化性: 38.916874 Å^3
• 极化表面积: 75.29 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.29
• LOG S: -3.94
• 极化表面积: 75.29 Å^2
• 可自由旋转的化学键: 5