5-[(3-chlorophenyl)methyl]-7-oxo-2-(pyrrolidin-1-yl)-4H,7H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile

• ChemBase编号: 708096
• 分子式: C18H16ClN5O
• 平均质量: 353.80554
• 单一同位素质量: 353.10433784
• SMILES: n12c(c(c(n1)N1CCCC1)C#N)[nH]c(cc2=O)Cc1cc(Cl)ccc1
• Canonical SMILES: N#Cc1c(nn2c1[nH]c(Cc1cccc(c1)Cl)cc2=O)N1CCCC1
• InChI: InChI=1S/C18H16ClN5O/c19-13-5-3-4-12(8-13)9-14-10-16(25)24-17(21-14)15(11-20)18(22-24)23-6-1-2-7-23/h3-5,8,10,21H,1-2,6-7,9H2
• InChIKey: DTEAAUYDKKOKOO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[(3-chlorophenyl)methyl]-7-oxo-2-(pyrrolidin-1-yl)-4H,7H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile
• IUPAC传统名: 5-[(3-chlorophenyl)methyl]-7-oxo-2-(pyrrolidin-1-yl)-4H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile
• 别名: 5-(3-chlorobenzyl)-7-oxo-2-pyrrolidin-1-yl-4,7-dihydropyrazolo[1,5-a]pyrimidine-3-carbonitrile

理论计算性质

JChem

• Acid pKa: 11.020011
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.5324042
• LogD (pH = 7.4): 3.5323064
• Log P: 3.5324054
• 摩尔折射率: 100.0745 cm^3
• 极化性: 35.810966 Å^3
• 极化表面积: 73.95 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.53
• LOG S: -4.2
• 极化表面积: 77.19 Å^2
• 可自由旋转的化学键: 3