6-{3-ethyl-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl}-N-{[5-(propan-2-yl)-1,2,4-oxadiazol-3-yl]methyl}pyridine-3-carboxamide

• ChemBase编号: 537556
• 分子式: C20H25N7O2
• 平均质量: 395.4582
• 单一同位素质量: 395.20697308
• SMILES: c12c([nH]nc2CC)CCN(C1)c1ncc(C(=O)NCc2nc(on2)C(C)C)cc1
• Canonical SMILES: CCc1n[nH]c2c1CN(CC2)c1ccc(cn1)C(=O)NCc1noc(n1)C(C)C
• InChI: InChI=1S/C20H25N7O2/c1-4-15-14-11-27(8-7-16(14)25-24-15)18-6-5-13(9-21-18)19(28)22-10-17-23-20(12(2)3)29-26-17/h5-6,9,12H,4,7-8,10-11H2,1-3H3,(H,22,28)(H,24,25)
• InChIKey: UQSGHBXILQMLJK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-{3-ethyl-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl}-N-{[5-(propan-2-yl)-1,2,4-oxadiazol-3-yl]methyl}pyridine-3-carboxamide
• IUPAC传统名: 6-{3-ethyl-1H,4H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl}-N-[(5-isopropyl-1,2,4-oxadiazol-3-yl)methyl]pyridine-3-carboxamide
• 别名: 6-(3-ethyl-1,4,6,7-tetrahydro-5H-pyrazolo[4,3-c]pyridin-5-yl)-N-[(5-isopropyl-1,2,4-oxadiazol-3-yl)methyl]nicotinamide

理论计算性质

JChem

• Acid pKa: 14.087335
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 2.4981873
• LogD (pH = 7.4): 2.579572
• Log P: 2.5807157
• 摩尔折射率: 111.8157 cm^3
• 极化性: 40.16836 Å^3
• 极化表面积: 112.83 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 2.06
• LOG S: -3.83
• 极化表面积: 112.83 Å^2
• 可自由旋转的化学键: 6