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

• ChemBase编号: 860205
• 分子式: C16H17N5OS
• 平均质量: 327.40408
• 单一同位素质量: 327.11538119
• SMILES: c1(n[nH]c(c1)CN(C(=O)c1cc(ncc1)NC)C)c1sccc1
• Canonical SMILES: CNc1nccc(c1)C(=O)N(Cc1[nH]nc(c1)c1cccs1)C
• InChI: InChI=1S/C16H17N5OS/c1-17-15-8-11(5-6-18-15)16(22)21(2)10-12-9-13(20-19-12)14-4-3-7-23-14/h3-9H,10H2,1-2H3,(H,17,18)(H,19,20)
• InChIKey: CWRMJXLCBYZESO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-2-(methylamino)-N-{[3-(thiophen-2-yl)-1H-pyrazol-5-yl]methyl}pyridine-4-carboxamide
• IUPAC传统名: N-methyl-2-(methylamino)-N-{[5-(thiophen-2-yl)-2H-pyrazol-3-yl]methyl}pyridine-4-carboxamide
• 别名: N-methyl-2-(methylamino)-N-{[3-(2-thienyl)-1H-pyrazol-5-yl]methyl}isonicotinamide

理论计算性质

JChem

• Acid pKa: 12.683816
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.7912885
• LogD (pH = 7.4): 1.8784397
• Log P: 1.8796834
• 摩尔折射率: 93.1118 cm^3
• 极化性: 34.94285 Å^3
• 极化表面积: 73.91 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.36
• LOG S: -3.6
• 极化表面积: 73.91 Å^2
• 可自由旋转的化学键: 5