N-(1-{4-[(thiophen-2-ylmethyl)carbamoyl]phenyl}-1H-pyrazol-4-yl)pyridine-3-carboxamide

• ChemBase编号: 333665
• 分子式: C21H17N5O2S
• 平均质量: 403.45698
• 单一同位素质量: 403.11029581
• SMILES: n1(ncc(c1)NC(=O)c1cnccc1)c1ccc(C(=O)NCc2sccc2)cc1
• Canonical SMILES: O=C(c1ccc(cc1)n1ncc(c1)NC(=O)c1cccnc1)NCc1cccs1
• InChI: InChI=1S/C21H17N5O2S/c27-20(23-13-19-4-2-10-29-19)15-5-7-18(8-6-15)26-14-17(12-24-26)25-21(28)16-3-1-9-22-11-16/h1-12,14H,13H2,(H,23,27)(H,25,28)
• InChIKey: IWZRIIFMGKIGFS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-{4-[(thiophen-2-ylmethyl)carbamoyl]phenyl}-1H-pyrazol-4-yl)pyridine-3-carboxamide
• IUPAC传统名: N-(1-{4-[(thiophen-2-ylmethyl)carbamoyl]phenyl}pyrazol-4-yl)pyridine-3-carboxamide
• 别名: N-[1-(4-{[(2-thienylmethyl)amino]carbonyl}phenyl)-1H-pyrazol-4-yl]nicotinamide

理论计算性质

JChem

• Acid pKa: 13.256477
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.6410048
• LogD (pH = 7.4): 2.644897
• Log P: 2.6449475
• 摩尔折射率: 113.2739 cm^3
• 极化性: 42.043762 Å^3
• 极化表面积: 88.91 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: 2
• Log P: 2.68
• LOG S: -6.18
• 极化表面积: 88.91 Å^2
• 可自由旋转的化学键: 6