N-methyl-5-[3-(5-methylthiophen-2-yl)-1H-pyrazole-5-carbonyl]-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridine-3-carboxamide

• ChemBase编号: 548496
• 分子式: C17H17N5O3S
• 平均质量: 371.41358
• 单一同位素质量: 371.10521043
• SMILES: c12c(noc2CCN(C(=O)c2cc(n[nH]2)c2sc(cc2)C)C1)C(=O)NC
• Canonical SMILES: CNC(=O)c1noc2c1CN(CC2)C(=O)c1[nH]nc(c1)c1ccc(s1)C
• InChI: InChI=1S/C17H17N5O3S/c1-9-3-4-14(26-9)11-7-12(20-19-11)17(24)22-6-5-13-10(8-22)15(21-25-13)16(23)18-2/h3-4,7H,5-6,8H2,1-2H3,(H,18,23)(H,19,20)
• InChIKey: IYKPIQORVBPHNG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-5-[3-(5-methylthiophen-2-yl)-1H-pyrazole-5-carbonyl]-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridine-3-carboxamide
• IUPAC传统名: N-methyl-5-[5-(5-methylthiophen-2-yl)-2H-pyrazole-3-carbonyl]-4H,6H,7H-[1,2]oxazolo[4,5-c]pyridine-3-carboxamide
• 别名: N-methyl-5-{[3-(5-methyl-2-thienyl)-1H-pyrazol-5-yl]carbonyl}-4,5,6,7-tetrahydroisoxazolo[4,5-c]pyridine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 8.959294
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.2317296
• LogD (pH = 7.4): 1.220356
• Log P: 1.2318813
• 摩尔折射率: 98.1603 cm^3
• 极化性: 36.4868 Å^3
• 极化表面积: 104.12 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -1.08
• LOG S: -2.3
• 极化表面积: 104.12 Å^2
• 可自由旋转的化学键: 3