N-[1-(4-{4-[hydroxy(thiophen-2-yl)methyl]piperidine-1-carbonyl}phenyl)-1H-pyrazol-4-yl]pyridine-3-carboxamide

• ChemBase编号: 395214
• 分子式: C26H25N5O3S
• 平均质量: 487.5734
• 单一同位素质量: 487.16781069
• SMILES: n1(ncc(c1)NC(=O)c1cnccc1)c1ccc(C(=O)N2CCC(C(c3sccc3)O)CC2)cc1
• Canonical SMILES: OC(c1cccs1)C1CCN(CC1)C(=O)c1ccc(cc1)n1ncc(c1)NC(=O)c1cccnc1
• InChI: InChI=1S/C26H25N5O3S/c32-24(23-4-2-14-35-23)18-9-12-30(13-10-18)26(34)19-5-7-22(8-6-19)31-17-21(16-28-31)29-25(33)20-3-1-11-27-15-20/h1-8,11,14-18,24,32H,9-10,12-13H2,(H,29,33)
• InChIKey: GZAWEPVEYRPSDF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(4-{4-[hydroxy(thiophen-2-yl)methyl]piperidine-1-carbonyl}phenyl)-1H-pyrazol-4-yl]pyridine-3-carboxamide
• IUPAC传统名: N-[1-(4-{4-[hydroxy(thiophen-2-yl)methyl]piperidine-1-carbonyl}phenyl)pyrazol-4-yl]pyridine-3-carboxamide
• 别名: N-{1-[4-({4-[hydroxy(2-thienyl)methyl]-1-piperidinyl}carbonyl)phenyl]-1H-pyrazol-4-yl}nicotinamide

理论计算性质

JChem

• Acid pKa: 13.154688
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.7031083
• LogD (pH = 7.4): 2.7070003
• Log P: 2.707051
• 摩尔折射率: 136.3831 cm^3
• 极化性: 51.146786 Å^3
• 极化表面积: 100.35 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: 2
• Log P: 1.95
• LOG S: -6.57
• 极化表面积: 100.35 Å^2
• 可自由旋转的化学键: 6