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

• ChemBase编号: 854124
• 分子式: C19H19N5O2
• 平均质量: 349.38646
• 单一同位素质量: 349.15387487
• SMILES: n12c(=O)c(C(=O)N(CCn3ccc4c3cccc4)C)c[nH]c1cc(n2)C
• Canonical SMILES: Cc1nn2c(c1)[nH]cc(c2=O)C(=O)N(CCn1ccc2c1cccc2)C
• InChI: InChI=1S/C19H19N5O2/c1-13-11-17-20-12-15(19(26)24(17)21-13)18(25)22(2)9-10-23-8-7-14-5-3-4-6-16(14)23/h3-8,11-12,20H,9-10H2,1-2H3
• InChIKey: JOXFUHAJIPOXQH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.884809
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.5887464
• LogD (pH = 7.4): 1.5886132
• Log P: 1.5887482
• 摩尔折射率: 99.1805 cm^3
• 极化性: 38.008938 Å^3
• 极化表面积: 72.16 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: 1
• Log P: 0.86
• LOG S: -2.48
• 极化表面积: 75.4 Å^2
• 可自由旋转的化学键: 4