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

• ChemBase编号: 549344
• 分子式: C18H24N4O2S
• 平均质量: 360.47376
• 单一同位素质量: 360.16199703
• SMILES: c1(cc(n[nH]1)c1sc(cc1)C)C(=O)N[C@@H]1[C@@H](N2CCCCC2)COC1
• Canonical SMILES: O=C(c1[nH]nc(c1)c1ccc(s1)C)N[C@H]1COC[C@@H]1N1CCCCC1
• InChI: InChI=1S/C18H24N4O2S/c1-12-5-6-17(25-12)13-9-14(21-20-13)18(23)19-15-10-24-11-16(15)22-7-3-2-4-8-22/h5-6,9,15-16H,2-4,7-8,10-11H2,1H3,(H,19,23)(H,20,21)/t15-,16-/m0/s1
• InChIKey: BJJXTMNGUYWCDP-HOTGVXAUSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.005298
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.39881015
• LogD (pH = 7.4): 2.066896
• Log P: 2.307309
• 摩尔折射率: 98.8844 cm^3
• 极化性: 38.692844 Å^3
• 极化表面积: 70.25 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: 2
• Log P: 2.43
• LOG S: -3.9
• 极化表面积: 70.25 Å^2
• 可自由旋转的化学键: 4