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

• ChemBase编号: 706588
• 分子式: C15H16N4O2S
• 平均质量: 316.37814
• 单一同位素质量: 316.09939677
• SMILES: c1(C(=O)N(C(c2nocc2)C)C)cc(n[nH]1)c1sc(cc1)C
• Canonical SMILES: Cc1ccc(s1)c1n[nH]c(c1)C(=O)N(C(c1nocc1)C)C
• InChI: InChI=1S/C15H16N4O2S/c1-9-4-5-14(22-9)12-8-13(17-16-12)15(20)19(3)10(2)11-6-7-21-18-11/h4-8,10H,1-3H3,(H,16,17)
• InChIKey: MSGPYSAUGKPLLP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.958889
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.6906106
• LogD (pH = 7.4): 2.6792262
• Log P: 2.6907625
• 摩尔折射率: 85.2314 cm^3
• 极化性: 32.473408 Å^3
• 极化表面积: 75.02 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.51
• LOG S: -1.94
• 极化表面积: 75.02 Å^2
• 可自由旋转的化学键: 4