3-(1H-indol-3-yl)-N-{pyrazolo[1,5-a]pyrimidin-3-ylmethyl}propanamide

• ChemBase编号: 786918
• 分子式: C18H17N5O
• 平均质量: 319.36048
• 单一同位素质量: 319.14331019
• SMILES: c12n(ncc1CNC(=O)CCc1c[nH]c3c1cccc3)cccn2
• Canonical SMILES: O=C(NCc1cnn2c1nccc2)CCc1c[nH]c2c1cccc2
• InChI: InChI=1S/C18H17N5O/c24-17(7-6-13-10-20-16-5-2-1-4-15(13)16)21-11-14-12-22-23-9-3-8-19-18(14)23/h1-5,8-10,12,20H,6-7,11H2,(H,21,24)
• InChIKey: TYLMJTCQIQEAPP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(1H-indol-3-yl)-N-{pyrazolo[1,5-a]pyrimidin-3-ylmethyl}propanamide
• IUPAC传统名: 3-(1H-indol-3-yl)-N-{pyrazolo[1,5-a]pyrimidin-3-ylmethyl}propanamide
• 别名: 3-(1H-indol-3-yl)-N-(pyrazolo[1,5-a]pyrimidin-3-ylmethyl)propanamide

理论计算性质

JChem

• Acid pKa: 15.231014
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.9752394
• LogD (pH = 7.4): 1.9752579
• Log P: 1.9752581
• 摩尔折射率: 102.1002 cm^3
• 极化性: 35.75675 Å^3
• 极化表面积: 75.08 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: 0.88
• LOG S: -3.39
• 极化表面积: 75.08 Å^2
• 可自由旋转的化学键: 5