3,5-dimethyl-N-{pyrazolo[1,5-a]pyrimidin-3-ylmethyl}-1H-indole-2-carboxamide

• ChemBase编号: 597695
• 分子式: C18H17N5O
• 平均质量: 319.36048
• 单一同位素质量: 319.14331019
• SMILES: c1([nH]c2c(c1C)cc(cc2)C)C(=O)NCc1c2n(nc1)cccn2
• Canonical SMILES: Cc1ccc2c(c1)c(C)c([nH]2)C(=O)NCc1cnn2c1nccc2
• InChI: InChI=1S/C18H17N5O/c1-11-4-5-15-14(8-11)12(2)16(22-15)18(24)20-9-13-10-21-23-7-3-6-19-17(13)23/h3-8,10,22H,9H2,1-2H3,(H,20,24)
• InChIKey: XUZRBIOEBSMSQR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.779672
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.4973493
• LogD (pH = 7.4): 2.4973676
• Log P: 2.497368
• 摩尔折射率: 103.4077 cm^3
• 极化性: 35.388798 Å^3
• 极化表面积: 75.08 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.91
• LOG S: -5.12
• 极化表面积: 75.08 Å^2
• 可自由旋转的化学键: 3