3-(2-hydroxyphenyl)-N-[1-(thian-4-yl)piperidin-4-yl]-1H-pyrazole-5-carboxamide

• ChemBase编号: 864902
• 分子式: C20H26N4O2S
• 平均质量: 386.51104
• 单一同位素质量: 386.17764709
• SMILES: c1(cc(n[nH]1)c1c(O)cccc1)C(=O)NC1CCN(CC1)C1CCSCC1
• Canonical SMILES: O=C(c1[nH]nc(c1)c1ccccc1O)NC1CCN(CC1)C1CCSCC1
• InChI: InChI=1S/C20H26N4O2S/c25-19-4-2-1-3-16(19)17-13-18(23-22-17)20(26)21-14-5-9-24(10-6-14)15-7-11-27-12-8-15/h1-4,13-15,25H,5-12H2,(H,21,26)(H,22,23)
• InChIKey: QFCQFVPWEDDELC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-hydroxyphenyl)-N-[1-(thian-4-yl)piperidin-4-yl]-1H-pyrazole-5-carboxamide
• IUPAC传统名: 5-(2-hydroxyphenyl)-N-[1-(thian-4-yl)piperidin-4-yl]-2H-pyrazole-3-carboxamide
• 别名: 3-(2-hydroxyphenyl)-N-[1-(tetrahydro-2H-thiopyran-4-yl)piperidin-4-yl]-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 8.673693
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -1.4652659
• LogD (pH = 7.4): -0.096054174
• Log P: 0.8992679
• 摩尔折射率: 110.2473 cm^3
• 极化性: 43.07932 Å^3
• 极化表面积: 81.25 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: 3
• Log P: 0.51
• LOG S: -1.87
• 极化表面积: 81.25 Å^2
• 可自由旋转的化学键: 4