3-(5-methylthiophen-2-yl)-N-{[3-(pyridin-2-yl)-1,2-oxazol-5-yl]methyl}-1H-pyrazole-5-carboxamide

• ChemBase编号: 707189
• 分子式: C18H15N5O2S
• 平均质量: 365.409
• 单一同位素质量: 365.09464575
• SMILES: c1(cc(n[nH]1)c1sc(cc1)C)C(=O)NCc1cc(no1)c1ncccc1
• Canonical SMILES: Cc1ccc(s1)c1n[nH]c(c1)C(=O)NCc1onc(c1)c1ccccn1
• InChI: InChI=1S/C18H15N5O2S/c1-11-5-6-17(26-11)15-9-16(22-21-15)18(24)20-10-12-8-14(23-25-12)13-4-2-3-7-19-13/h2-9H,10H2,1H3,(H,20,24)(H,21,22)
• InChIKey: ULUSNTXUSNGUFE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(5-methylthiophen-2-yl)-N-{[3-(pyridin-2-yl)-1,2-oxazol-5-yl]methyl}-1H-pyrazole-5-carboxamide
• IUPAC传统名: 5-(5-methylthiophen-2-yl)-N-{[3-(pyridin-2-yl)-1,2-oxazol-5-yl]methyl}-2H-pyrazole-3-carboxamide
• 别名: 3-(5-methyl-2-thienyl)-N-{[3-(2-pyridinyl)-5-isoxazolyl]methyl}-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 8.98775
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.937954
• LogD (pH = 7.4): 2.9273007
• Log P: 2.938105
• 摩尔折射率: 98.4758 cm^3
• 极化性: 38.831654 Å^3
• 极化表面积: 96.7 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: 5
• 质子供体: 2
• Log P: 0.83
• LOG S: -2.57
• 极化表面积: 96.7 Å^2
• 可自由旋转的化学键: 5