3-(4-{5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidine-3-carbonyl}-2-oxopiperazin-1-yl)benzonitrile

• ChemBase编号: 583192
• 分子式: C19H17N7O2
• 平均质量: 375.38398
• 单一同位素质量: 375.14437282
• SMILES: c1(n2c(nn1)nc(cc2C)C)C(=O)N1CC(=O)N(c2cc(C#N)ccc2)CC1
• Canonical SMILES: N#Cc1cccc(c1)N1CCN(CC1=O)C(=O)c1nnc2n1c(C)cc(n2)C
• InChI: InChI=1S/C19H17N7O2/c1-12-8-13(2)26-17(22-23-19(26)21-12)18(28)24-6-7-25(16(27)11-24)15-5-3-4-14(9-15)10-20/h3-5,8-9H,6-7,11H2,1-2H3
• InChIKey: QGYZRBZXPTUQPI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4-{5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidine-3-carbonyl}-2-oxopiperazin-1-yl)benzonitrile
• IUPAC传统名: 3-(4-{5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidine-3-carbonyl}-2-oxopiperazin-1-yl)benzonitrile
• 别名: 3-{4-[(5,7-dimethyl[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)carbonyl]-2-oxo-1-piperazinyl}benzonitrile

理论计算性质

JChem

• Acid pKa: 14.285191
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -0.68576604
• LogD (pH = 7.4): -0.6857655
• Log P: -0.68576545
• 摩尔折射率: 104.3264 cm^3
• 极化性: 37.22942 Å^3
• 极化表面积: 107.49 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 0.19
• LOG S: -3.67
• 极化表面积: 107.49 Å^2
• 可自由旋转的化学键: 2