2-methyl-N-[2-(7-methyl-1H-indol-3-yl)ethyl]-7-oxo-4H,7H-pyrazolo[1,5-a]pyrimidine-6-carboxamide

• ChemBase编号: 832168
• 分子式: C19H19N5O2
• 平均质量: 349.38646
• 单一同位素质量: 349.15387487
• SMILES: n12c(=O)c(c[nH]c1cc(n2)C)C(=O)NCCc1c2c([nH]c1)c(ccc2)C
• Canonical SMILES: Cc1cc2n(n1)c(=O)c(c[nH]2)C(=O)NCCc1c[nH]c2c1cccc2C
• InChI: InChI=1S/C19H19N5O2/c1-11-4-3-5-14-13(9-22-17(11)14)6-7-20-18(25)15-10-21-16-8-12(2)23-24(16)19(15)26/h3-5,8-10,21-22H,6-7H2,1-2H3,(H,20,25)
• InChIKey: OUQNUDHJOAXQLD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-N-[2-(7-methyl-1H-indol-3-yl)ethyl]-7-oxo-4H,7H-pyrazolo[1,5-a]pyrimidine-6-carboxamide
• IUPAC传统名: 2-methyl-N-[2-(7-methyl-1H-indol-3-yl)ethyl]-7-oxo-4H-pyrazolo[1,5-a]pyrimidine-6-carboxamide
• 别名: 2-methyl-N-[2-(7-methyl-1H-indol-3-yl)ethyl]-7-oxo-4,7-dihydropyrazolo[1,5-a]pyrimidine-6-carboxamide

理论计算性质

JChem

• Acid pKa: 10.895432
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 1.8662292
• LogD (pH = 7.4): 1.8660991
• Log P: 1.866231
• 摩尔折射率: 99.7069 cm^3
• 极化性: 37.930775 Å^3
• 极化表面积: 91.81 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: 0.75
• LOG S: -2.39
• 极化表面积: 95.05 Å^2
• 可自由旋转的化学键: 4