3-chloro-6-methyl-N-{[3-(thiophen-2-yl)-1H-pyrazol-4-yl]methyl}pyrazolo[1,5-a]pyrimidine-2-carboxamide

• ChemBase编号: 679585
• 分子式: C16H13ClN6OS
• 平均质量: 372.83202
• 单一同位素质量: 372.05600775
• SMILES: c12n(nc(c1Cl)C(=O)NCc1c(n[nH]c1)c1sccc1)cc(cn2)C
• Canonical SMILES: Cc1cnc2n(c1)nc(c2Cl)C(=O)NCc1c[nH]nc1c1cccs1
• InChI: InChI=1S/C16H13ClN6OS/c1-9-5-18-15-12(17)14(22-23(15)8-9)16(24)19-6-10-7-20-21-13(10)11-3-2-4-25-11/h2-5,7-8H,6H2,1H3,(H,19,24)(H,20,21)
• InChIKey: XYKGIAWAXRBKHL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-chloro-6-methyl-N-{[3-(thiophen-2-yl)-1H-pyrazol-4-yl]methyl}pyrazolo[1,5-a]pyrimidine-2-carboxamide
• IUPAC传统名: 3-chloro-6-methyl-N-{[3-(thiophen-2-yl)-1H-pyrazol-4-yl]methyl}pyrazolo[1,5-a]pyrimidine-2-carboxamide
• 别名: 3-chloro-6-methyl-N-{[3-(2-thienyl)-1H-pyrazol-4-yl]methyl}pyrazolo[1,5-a]pyrimidine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 11.056081
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.069461
• LogD (pH = 7.4): 3.069401
• Log P: 3.0694861
• 摩尔折射率: 107.1768 cm^3
• 极化性: 36.830334 Å^3
• 极化表面积: 87.97 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: 4
• 质子供体: 2
• Log P: 1.16
• LOG S: -2.91
• 极化表面积: 87.97 Å^2
• 可自由旋转的化学键: 4