N-{2-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfanyl]phenyl}-2,5-dihydro-1H-pyrrole-2-carboxamide

• ChemBase编号: 854910
• 分子式: C16H18N4OS
• 平均质量: 314.40532
• 单一同位素质量: 314.12013222
• SMILES: c1(Sc2c(NC(=O)C3NCC=C3)cccc2)c([nH]nc1C)C
• Canonical SMILES: O=C(C1NCC=C1)Nc1ccccc1Sc1c(C)n[nH]c1C
• InChI: InChI=1S/C16H18N4OS/c1-10-15(11(2)20-19-10)22-14-8-4-3-6-12(14)18-16(21)13-7-5-9-17-13/h3-8,13,17H,9H2,1-2H3,(H,18,21)(H,19,20)
• InChIKey: HIKNXYZFEQUCRO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfanyl]phenyl}-2,5-dihydro-1H-pyrrole-2-carboxamide
• IUPAC传统名: N-{2-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfanyl]phenyl}-2,5-dihydro-1H-pyrrole-2-carboxamide
• 别名: N-{2-[(3,5-dimethyl-1H-pyrazol-4-yl)thio]phenyl}-2,5-dihydro-1H-pyrrole-2-carboxamide

理论计算性质

JChem

• Acid pKa: 12.220058
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): -0.83932596
• LogD (pH = 7.4): 0.7401192
• Log P: 2.1109188
• 摩尔折射率: 93.2629 cm^3
• 极化性: 34.258743 Å^3
• 极化表面积: 69.81 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: 3
• 质子供体: 3
• Log P: 1.93
• LOG S: -3.14
• 极化表面积: 69.81 Å^2
• 可自由旋转的化学键: 4