N-(1-{1-[(5-cyclohexylthiophen-2-yl)methyl]piperidin-4-yl}-1H-pyrazol-5-yl)pyridine-3-carboxamide

• ChemBase编号: 640216
• 分子式: C25H31N5OS
• 平均质量: 449.61154
• 单一同位素质量: 449.22493164
• SMILES: c1(n(ncc1)C1CCN(Cc2sc(cc2)C2CCCCC2)CC1)NC(=O)c1cnccc1
• Canonical SMILES: O=C(c1cccnc1)Nc1ccnn1C1CCN(CC1)Cc1ccc(s1)C1CCCCC1
• InChI: InChI=1S/C25H31N5OS/c31-25(20-7-4-13-26-17-20)28-24-10-14-27-30(24)21-11-15-29(16-12-21)18-22-8-9-23(32-22)19-5-2-1-3-6-19/h4,7-10,13-14,17,19,21H,1-3,5-6,11-12,15-16,18H2,(H,28,31)
• InChIKey: CAGLKUPRTGGRSG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-{1-[(5-cyclohexylthiophen-2-yl)methyl]piperidin-4-yl}-1H-pyrazol-5-yl)pyridine-3-carboxamide
• IUPAC传统名: N-(2-{1-[(5-cyclohexylthiophen-2-yl)methyl]piperidin-4-yl}pyrazol-3-yl)pyridine-3-carboxamide
• 别名: N-(1-{1-[(5-cyclohexyl-2-thienyl)methyl]-4-piperidinyl}-1H-pyrazol-5-yl)nicotinamide

理论计算性质

JChem

• Acid pKa: 13.002354
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.2647492
• LogD (pH = 7.4): 2.9811945
• Log P: 4.2761984
• 摩尔折射率: 140.5976 cm^3
• 极化性: 49.100506 Å^3
• 极化表面积: 63.05 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: 4.27
• LOG S: -6.69
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 6