N-[(2-ethyl-3,5-dimethyl-1H-indol-7-yl)methyl]-7-methyl-2-oxo-1H,2H-pyrazolo[1,5-a]pyrimidine-6-carboxamide

• ChemBase编号: 418623
• 分子式: C21H23N5O2
• 平均质量: 377.43962
• 单一同位素质量: 377.185175
• SMILES: n12c(cc(=O)[nH]2)ncc(c1C)C(=O)NCc1c2[nH]c(c(c2cc(c1)C)C)CC
• Canonical SMILES: CCc1[nH]c2c(c1C)cc(cc2CNC(=O)c1cnc2n(c1C)[nH]c(=O)c2)C
• InChI: InChI=1S/C21H23N5O2/c1-5-17-12(3)15-7-11(2)6-14(20(15)24-17)9-23-21(28)16-10-22-18-8-19(27)25-26(18)13(16)4/h6-8,10,24H,5,9H2,1-4H3,(H,23,28)(H,25,27)
• InChIKey: GTVVEQGOEWRBDJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2-ethyl-3,5-dimethyl-1H-indol-7-yl)methyl]-7-methyl-2-oxo-1H,2H-pyrazolo[1,5-a]pyrimidine-6-carboxamide
• IUPAC传统名: N-[(2-ethyl-3,5-dimethyl-1H-indol-7-yl)methyl]-7-methyl-2-oxo-1H-pyrazolo[1,5-a]pyrimidine-6-carboxamide
• 别名: N-[(2-ethyl-3,5-dimethyl-1H-indol-7-yl)methyl]-7-methyl-2-oxo-1,2-dihydropyrazolo[1,5-a]pyrimidine-6-carboxamide

理论计算性质

JChem

• Acid pKa: 8.60503
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 2.1874774
• LogD (pH = 7.4): 2.1651635
• Log P: 2.188369
• 摩尔折射率: 120.0443 cm^3
• 极化性: 41.56882 Å^3
• 极化表面积: 89.59 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: 3
• 质子供体: 3
• Log P: 2.74
• LOG S: -4.29
• 极化表面积: 95.05 Å^2
• 可自由旋转的化学键: 4