4-amino-N-{2-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfanyl]phenyl}pyridine-2-carboxamide

• ChemBase编号: 315791
• 分子式: C17H17N5OS
• 平均质量: 339.41478
• 单一同位素质量: 339.11538119
• SMILES: c1(Sc2c(NC(=O)c3cc(N)ccn3)cccc2)c([nH]nc1C)C
• Canonical SMILES: Nc1ccnc(c1)C(=O)Nc1ccccc1Sc1c(C)n[nH]c1C
• InChI: InChI=1S/C17H17N5OS/c1-10-16(11(2)22-21-10)24-15-6-4-3-5-13(15)20-17(23)14-9-12(18)7-8-19-14/h3-9H,1-2H3,(H2,18,19)(H,20,23)(H,21,22)
• InChIKey: NEXQIWSQGNTPGM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-amino-N-{2-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfanyl]phenyl}pyridine-2-carboxamide
• IUPAC传统名: 4-amino-N-{2-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfanyl]phenyl}pyridine-2-carboxamide
• 别名: 4-amino-N-{2-[(3,5-dimethyl-1H-pyrazol-4-yl)thio]phenyl}pyridine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 12.228743
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 2.2014654
• LogD (pH = 7.4): 2.2278721
• Log P: 2.2282474
• 摩尔折射率: 99.8757 cm^3
• 极化性: 36.153614 Å^3
• 极化表面积: 96.69 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 3
• Log P: 2.91
• LOG S: -4.16
• 极化表面积: 96.69 Å^2
• 可自由旋转的化学键: 4