N-{1-[4-(thiomorpholine-4-carbonyl)phenyl]-1H-pyrazol-4-yl}oxolane-3-carboxamide

• ChemBase编号: 370271
• 分子式: C19H22N4O3S
• 平均质量: 386.46798
• 单一同位素质量: 386.14126158
• SMILES: n1(ncc(c1)NC(=O)C1COCC1)c1ccc(C(=O)N2CCSCC2)cc1
• Canonical SMILES: O=C(C1COCC1)Nc1cnn(c1)c1ccc(cc1)C(=O)N1CCSCC1
• InChI: InChI=1S/C19H22N4O3S/c24-18(15-5-8-26-13-15)21-16-11-20-23(12-16)17-3-1-14(2-4-17)19(25)22-6-9-27-10-7-22/h1-4,11-12,15H,5-10,13H2,(H,21,24)
• InChIKey: LGNGHRZUQNAUTK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-[4-(thiomorpholine-4-carbonyl)phenyl]-1H-pyrazol-4-yl}oxolane-3-carboxamide
• IUPAC传统名: N-{1-[4-(thiomorpholine-4-carbonyl)phenyl]pyrazol-4-yl}oxolane-3-carboxamide
• 别名: N-{1-[4-(4-thiomorpholinylcarbonyl)phenyl]-1H-pyrazol-4-yl}tetrahydro-3-furancarboxamide

理论计算性质

JChem

• Acid pKa: 11.637356
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.0882612
• LogD (pH = 7.4): 1.0882465
• Log P: 1.0882704
• 摩尔折射率: 107.5103 cm^3
• 极化性: 40.325012 Å^3
• 极化表面积: 76.46 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: 5
• 质子供体: 1
• Log P: 1.31
• LOG S: -4.58
• 极化表面积: 76.46 Å^2
• 可自由旋转的化学键: 4