ethyl 5-(5-ethyl-1,2-oxazole-3-carbonyl)-1-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylate

• ChemBase编号: 351521
• 分子式: C21H25N5O4S
• 平均质量: 443.5193
• 单一同位素质量: 443.16272531
• SMILES: c12c(nn(c1CCN(C(=O)c1noc(c1)CC)C2)CCc1c(ncs1)C)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1nn(c2c1CN(CC2)C(=O)c1noc(c1)CC)CCc1scnc1C
• InChI: InChI=1S/C21H25N5O4S/c1-4-14-10-16(24-30-14)20(27)25-8-6-17-15(11-25)19(21(28)29-5-2)23-26(17)9-7-18-13(3)22-12-31-18/h10,12H,4-9,11H2,1-3H3
• InChIKey: LGPQCZNPLJINLM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 5-(5-ethyl-1,2-oxazole-3-carbonyl)-1-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylate
• IUPAC传统名: ethyl 5-(5-ethyl-1,2-oxazole-3-carbonyl)-1-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylate
• 别名: ethyl 5-[(5-ethyl-3-isoxazolyl)carbonyl]-1-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine-3-carboxylate

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.107775
• LogD (pH = 7.4): 2.1090941
• Log P: 2.109111
• 摩尔折射率: 127.9509 cm^3
• 极化性: 43.028683 Å^3
• 极化表面积: 103.35 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: 8
• 质子供体: 0
• Log P: 2.5
• LOG S: -5.49
• 极化表面积: 103.35 Å^2
• 可自由旋转的化学键: 5