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

• ChemBase编号: 473661
• 分子式: C21H23N5O2S
• 平均质量: 409.50462
• 单一同位素质量: 409.157246
• SMILES: c1(n(ncc1)C1CCN(Cc2cc(sc2)C(=O)C)CC1)NC(=O)c1cnccc1
• Canonical SMILES: O=C(c1cccnc1)Nc1ccnn1C1CCN(CC1)Cc1csc(c1)C(=O)C
• InChI: InChI=1S/C21H23N5O2S/c1-15(27)19-11-16(14-29-19)13-25-9-5-18(6-10-25)26-20(4-8-23-26)24-21(28)17-3-2-7-22-12-17/h2-4,7-8,11-12,14,18H,5-6,9-10,13H2,1H3,(H,24,28)
• InChIKey: DIPQKJXMDUDKHY-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)pyridine-3-carboxamide
• IUPAC传统名: N-(2-{1-[(5-acetylthiophen-3-yl)methyl]piperidin-4-yl}pyrazol-3-yl)pyridine-3-carboxamide
• 别名: N-(1-{1-[(5-acetyl-3-thienyl)methyl]-4-piperidinyl}-1H-pyrazol-5-yl)nicotinamide

理论计算性质

JChem

• Acid pKa: 12.99704
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.06581781
• LogD (pH = 7.4): 1.39461
• Log P: 1.5864174
• 摩尔折射率: 124.9477 cm^3
• 极化性: 42.631866 Å^3
• 极化表面积: 80.12 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: 6
• 质子供体: 1
• Log P: 1.22
• LOG S: -4.35
• 极化表面积: 80.12 Å^2
• 可自由旋转的化学键: 6