N-(1-{1-[(5-acetylthiophen-3-yl)methyl]piperidin-4-yl}-1H-pyrazol-5-yl)cyclopentanecarboxamide

• ChemBase编号: 504979
• 分子式: C21H28N4O2S
• 平均质量: 400.53762
• 单一同位素质量: 400.19329716
• SMILES: c1(n(ncc1)C1CCN(Cc2cc(sc2)C(=O)C)CC1)NC(=O)C1CCCC1
• Canonical SMILES: O=C(C1CCCC1)Nc1ccnn1C1CCN(CC1)Cc1csc(c1)C(=O)C
• InChI: InChI=1S/C21H28N4O2S/c1-15(26)19-12-16(14-28-19)13-24-10-7-18(8-11-24)25-20(6-9-22-25)23-21(27)17-4-2-3-5-17/h6,9,12,14,17-18H,2-5,7-8,10-11,13H2,1H3,(H,23,27)
• InChIKey: BWLAKWOBIJCRTD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-{1-[(5-acetylthiophen-3-yl)methyl]piperidin-4-yl}-1H-pyrazol-5-yl)cyclopentanecarboxamide
• IUPAC传统名: N-(2-{1-[(5-acetylthiophen-3-yl)methyl]piperidin-4-yl}pyrazol-3-yl)cyclopentanecarboxamide
• 别名: N-(1-{1-[(5-acetyl-3-thienyl)methyl]-4-piperidinyl}-1H-pyrazol-5-yl)cyclopentanecarboxamide

理论计算性质

JChem

• Acid pKa: 13.427035
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.9695625
• LogD (pH = 7.4): 2.4267483
• Log P: 2.618849
• 摩尔折射率: 123.0353 cm^3
• 极化性: 42.433212 Å^3
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.22
• LOG S: -5.14
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 6