2-propyl-N-{pyrazolo[1,5-a]pyrimidin-3-ylmethyl}-1,3-thiazole-4-carboxamide

• ChemBase编号: 367325
• 分子式: C14H15N5OS
• 平均质量: 301.3668
• 单一同位素质量: 301.09973113
• SMILES: c1(nc(sc1)CCC)C(=O)NCc1c2n(nc1)cccn2
• Canonical SMILES: CCCc1scc(n1)C(=O)NCc1cnn2c1nccc2
• InChI: InChI=1S/C14H15N5OS/c1-2-4-12-18-11(9-21-12)14(20)16-7-10-8-17-19-6-3-5-15-13(10)19/h3,5-6,8-9H,2,4,7H2,1H3,(H,16,20)
• InChIKey: STZVVQRNOINKLQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-propyl-N-{pyrazolo[1,5-a]pyrimidin-3-ylmethyl}-1,3-thiazole-4-carboxamide
• IUPAC传统名: 2-propyl-N-{pyrazolo[1,5-a]pyrimidin-3-ylmethyl}-1,3-thiazole-4-carboxamide
• 别名: 2-propyl-N-(pyrazolo[1,5-a]pyrimidin-3-ylmethyl)-1,3-thiazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 14.4128895
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.7645535
• LogD (pH = 7.4): 1.7645742
• Log P: 1.7645744
• 摩尔折射率: 90.8663 cm^3
• 极化性: 29.939045 Å^3
• 极化表面积: 72.18 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: 4
• 质子供体: 1
• Log P: 0.99
• LOG S: -2.24
• 极化表面积: 72.18 Å^2
• 可自由旋转的化学键: 5