6-methoxy-1-methyl-N-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-ylmethyl}-1H-indole-2-carboxamide

• ChemBase编号: 764022
• 分子式: C18H21N5O2
• 平均质量: 339.39164
• 单一同位素质量: 339.16952494
• SMILES: c1(n(c2c(c1)ccc(c2)OC)C)C(=O)NCc1nn2c(c1)CNCC2
• Canonical SMILES: COc1ccc2c(c1)n(C)c(c2)C(=O)NCc1nn2c(c1)CNCC2
• InChI: InChI=1S/C18H21N5O2/c1-22-16-9-15(25-2)4-3-12(16)7-17(22)18(24)20-10-13-8-14-11-19-5-6-23(14)21-13/h3-4,7-9,19H,5-6,10-11H2,1-2H3,(H,20,24)
• InChIKey: PAPRMYWAYPMSED-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-methoxy-1-methyl-N-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-ylmethyl}-1H-indole-2-carboxamide
• IUPAC传统名: 6-methoxy-1-methyl-N-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-ylmethyl}indole-2-carboxamide
• 别名: 6-methoxy-1-methyl-N-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-ylmethyl)-1H-indole-2-carboxamide

理论计算性质

JChem

• Acid pKa: 15.728129
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.4219635
• LogD (pH = 7.4): 0.24635978
• Log P: 0.67296016
• 摩尔折射率: 106.5073 cm^3
• 极化性: 37.124752 Å^3
• 极化表面积: 73.11 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: -0.09
• LOG S: -2.91
• 极化表面积: 73.11 Å^2
• 可自由旋转的化学键: 4