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

• ChemBase编号: 675710
• 分子式: C18H17N5O2
• 平均质量: 335.35988
• 单一同位素质量: 335.13822481
• SMILES: c1(n(c2c(c1)cc(cc2)OC)C)C(=O)NCc1c2n(nc1)cccn2
• Canonical SMILES: COc1ccc2c(c1)cc(n2C)C(=O)NCc1cnn2c1nccc2
• InChI: InChI=1S/C18H17N5O2/c1-22-15-5-4-14(25-2)8-12(15)9-16(22)18(24)20-10-13-11-21-23-7-3-6-19-17(13)23/h3-9,11H,10H2,1-2H3,(H,20,24)
• InChIKey: QDHBCDUDDSRLJH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.747841
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.5365113
• LogD (pH = 7.4): 1.5365298
• Log P: 1.53653
• 摩尔折射率: 104.6852 cm^3
• 极化性: 36.136272 Å^3
• 极化表面积: 73.45 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: 1
• Log P: 0.91
• LOG S: -3.53
• 极化表面积: 73.45 Å^2
• 可自由旋转的化学键: 4