N-[(3R,4S)-4-[(3-methyl-1,2-oxazol-5-yl)methyl]oxolan-3-yl]-3-(5-methylthiophen-2-yl)-1H-pyrazole-5-carboxamide

• ChemBase编号: 654374
• 分子式: C18H20N4O3S
• 平均质量: 372.4414
• 单一同位素质量: 372.12561152
• SMILES: c1(cc(n[nH]1)c1sc(cc1)C)C(=O)N[C@@H]1[C@H](Cc2onc(c2)C)COC1
• Canonical SMILES: Cc1noc(c1)C[C@@H]1COC[C@@H]1NC(=O)c1[nH]nc(c1)c1ccc(s1)C
• InChI: InChI=1S/C18H20N4O3S/c1-10-5-13(25-22-10)6-12-8-24-9-16(12)19-18(23)15-7-14(20-21-15)17-4-3-11(2)26-17/h3-5,7,12,16H,6,8-9H2,1-2H3,(H,19,23)(H,20,21)/t12-,16+/m1/s1
• InChIKey: STQOEWLMYVPKPC-WBMJQRKESA-N

名称和登记号

名称

• IUPAC标准名: N-[(3R,4S)-4-[(3-methyl-1,2-oxazol-5-yl)methyl]oxolan-3-yl]-3-(5-methylthiophen-2-yl)-1H-pyrazole-5-carboxamide
• IUPAC传统名: N-[(3R,4S)-4-[(3-methyl-1,2-oxazol-5-yl)methyl]oxolan-3-yl]-5-(5-methylthiophen-2-yl)-2H-pyrazole-3-carboxamide
• 别名: N-{(3R*,4S*)-4-[(3-methyl-5-isoxazolyl)methyl]tetrahydro-3-furanyl}-3-(5-methyl-2-thienyl)-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 8.988508
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.9466159
• LogD (pH = 7.4): 1.9359778
• Log P: 1.9467636
• 摩尔折射率: 99.0959 cm^3
• 极化性: 37.902218 Å^3
• 极化表面积: 93.04 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: -2.62
• 极化表面积: 93.04 Å^2
• 可自由旋转的化学键: 5