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

• ChemBase编号: 433279
• 分子式: C16H18N6O2S
• 平均质量: 358.41812
• 单一同位素质量: 358.12119485
• SMILES: c12c(n[nH]c1CCN(C2)C)C(=O)NCc1nc(no1)Cc1sccc1
• Canonical SMILES: CN1CCc2c(C1)c(n[nH]2)C(=O)NCc1onc(n1)Cc1cccs1
• InChI: InChI=1S/C16H18N6O2S/c1-22-5-4-12-11(9-22)15(20-19-12)16(23)17-8-14-18-13(21-24-14)7-10-3-2-6-25-10/h2-3,6H,4-5,7-9H2,1H3,(H,17,23)(H,19,20)
• InChIKey: LYNRGDKTSWPHOP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.991505
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.3884277
• LogD (pH = 7.4): 1.0621417
• Log P: 1.1677006
• 摩尔折射率: 95.9806 cm^3
• 极化性: 34.721256 Å^3
• 极化表面积: 99.94 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: 6
• 质子供体: 2
• Log P: -0.57
• LOG S: -2.64
• 极化表面积: 99.94 Å^2
• 可自由旋转的化学键: 5