N-{[4-hydroxy-1-(1-methyl-1H-pyrazole-4-carbonyl)azepan-4-yl]methyl}-2-(thiophen-2-yl)acetamide

• ChemBase编号: 367431
• 分子式: C18H24N4O3S
• 平均质量: 376.47316
• 单一同位素质量: 376.15691165
• SMILES: c1(C(=O)N2CCC(CNC(=O)Cc3sccc3)(O)CCC2)cn(nc1)C
• Canonical SMILES: O=C(Cc1cccs1)NCC1(O)CCCN(CC1)C(=O)c1cnn(c1)C
• InChI: InChI=1S/C18H24N4O3S/c1-21-12-14(11-20-21)17(24)22-7-3-5-18(25,6-8-22)13-19-16(23)10-15-4-2-9-26-15/h2,4,9,11-12,25H,3,5-8,10,13H2,1H3,(H,19,23)
• InChIKey: YPRZLZGKOUKBJQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[4-hydroxy-1-(1-methyl-1H-pyrazole-4-carbonyl)azepan-4-yl]methyl}-2-(thiophen-2-yl)acetamide
• IUPAC传统名: N-{[4-hydroxy-1-(1-methylpyrazole-4-carbonyl)azepan-4-yl]methyl}-2-(thiophen-2-yl)acetamide
• 别名: N-({4-hydroxy-1-[(1-methyl-1H-pyrazol-4-yl)carbonyl]-4-azepanyl}methyl)-2-(2-thienyl)acetamide

理论计算性质

JChem

• Acid pKa: 14.270591
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.22735949
• LogD (pH = 7.4): 0.22737303
• Log P: 0.22737326
• 摩尔折射率: 111.0971 cm^3
• 极化性: 37.73331 Å^3
• 极化表面积: 87.46 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: 4
• 质子供体: 2
• Log P: -1.26
• LOG S: -2.18
• 极化表面积: 87.46 Å^2
• 可自由旋转的化学键: 5